Molecule SMILES: O=CC12CC1NC2C#N
Rotational constants A, B, C (GHz): 2.21493, 1.55825, 1.14497
Dipole moment mu (Debye): 5.3016
Isotropic polarizability alpha (Bohr^3): 72.16
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1074.6073
Zero-point vibrational energy (Hartree): 0.112438
Internal energy at 0 K (Hartree): -416.77807
Internal energy at 298.15 K (Hartree): -416.770128
Enthalpy at 298.15 K (Hartree): -416.769184
Free energy at 298.15 K (Hartree): -416.810958
Heat capacity at 298.15 K (cal/mol K): 29.104
Atomization energy at 0 K (kcal/mol): -1545.8677939911
Atomization energy at 298.15 K (kcal/mol): -1554.216173727
Atomization enthalpy at 298.15 K (kcal/mol): -1562.513097725
Atomization free energy at 298.15 K (kcal/mol): -1443.3761215121