Molecule SMILES: N=C1C2CC3(C#N)C2N13
Rotational constants A, B, C (GHz): 4.25657, 1.27753, 1.16681
Dipole moment mu (Debye): 3.3714
Isotropic polarizability alpha (Bohr^3): 73.14
HOMO energy (Hartree): -0.2805
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 1026.4123
Zero-point vibrational energy (Hartree): 0.102115
Internal energy at 0 K (Hartree): -395.673626
Internal energy at 298.15 K (Hartree): -395.666762
Enthalpy at 298.15 K (Hartree): -395.665817
Free energy at 298.15 K (Hartree): -395.704975
Heat capacity at 298.15 K (cal/mol K): 26.527
Atomization energy at 0 K (kcal/mol): -1468.399925414
Atomization energy at 298.15 K (kcal/mol): -1476.5362071081
Atomization enthalpy at 298.15 K (kcal/mol): -1484.239507592
Atomization free energy at 298.15 K (kcal/mol): -1371.575914223