Molecule SMILES: NC1(C=CC2CC12)C#N
Rotational constants A, B, C (GHz): 2.86516, 1.42116, 1.33845
Dipole moment mu (Debye): 3.1335
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 1030.0025
Zero-point vibrational energy (Hartree): 0.137569
Internal energy at 0 K (Hartree): -380.868757
Internal energy at 298.15 K (Hartree): -380.860865
Enthalpy at 298.15 K (Hartree): -380.859921
Free energy at 298.15 K (Hartree): -380.900881
Heat capacity at 298.15 K (cal/mol K): 30.879
Atomization energy at 0 K (kcal/mol): -1739.1079355231
Atomization energy at 298.15 K (kcal/mol): -1749.2654237061
Atomization enthalpy at 298.15 K (kcal/mol): -1758.748339714
Atomization free energy at 298.15 K (kcal/mol): -1623.0219080681