Molecule SMILES: CC1(C#N)N2CC2C1=O
Rotational constants A, B, C (GHz): 2.36982, 1.60545, 1.38372
Dipole moment mu (Debye): 5.1483
Isotropic polarizability alpha (Bohr^3): 70.6
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): -0.0535
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 993.2034
Zero-point vibrational energy (Hartree): 0.111359
Internal energy at 0 K (Hartree): -416.783846
Internal energy at 298.15 K (Hartree): -416.775671
Enthalpy at 298.15 K (Hartree): -416.774727
Free energy at 298.15 K (Hartree): -416.816519
Heat capacity at 298.15 K (cal/mol K): 30.069
Atomization energy at 0 K (kcal/mol): -1549.492285975
Atomization energy at 298.15 K (kcal/mol): -1557.694456114
Atomization enthalpy at 298.15 K (kcal/mol): -1565.991380112
Atomization free energy at 298.15 K (kcal/mol): -1446.8656990611