Molecule SMILES: O=CC1CC2NC12C#N
Rotational constants A, B, C (GHz): 2.45149, 1.35575, 1.02549
Dipole moment mu (Debye): 4.4581
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0409
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1143.6545
Zero-point vibrational energy (Hartree): 0.112404
Internal energy at 0 K (Hartree): -416.778043
Internal energy at 298.15 K (Hartree): -416.770031
Enthalpy at 298.15 K (Hartree): -416.769086
Free energy at 298.15 K (Hartree): -416.811369
Heat capacity at 298.15 K (cal/mol K): 29.036
Atomization energy at 0 K (kcal/mol): -1545.8508512481
Atomization energy at 298.15 K (kcal/mol): -1554.155305354
Atomization enthalpy at 298.15 K (kcal/mol): -1562.451601843
Atomization free energy at 298.15 K (kcal/mol): -1443.6340277111