Molecule SMILES: N#CC12CC3C4C1C2N34
Rotational constants A, B, C (GHz): 4.49416, 1.47129, 1.31539
Dipole moment mu (Debye): 3.5312
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 936.0652
Zero-point vibrational energy (Hartree): 0.115104
Internal energy at 0 K (Hartree): -379.62642
Internal energy at 298.15 K (Hartree): -379.620167
Enthalpy at 298.15 K (Hartree): -379.619223
Free energy at 298.15 K (Hartree): -379.65697
Heat capacity at 298.15 K (cal/mol K): 25.376
Atomization energy at 0 K (kcal/mol): -1587.381906904
Atomization energy at 298.15 K (kcal/mol): -1596.79077685
Atomization enthalpy at 298.15 K (kcal/mol): -1605.087700848
Atomization free energy at 298.15 K (kcal/mol): -1483.679142055