Molecule SMILES: CN1C2C3CC3C2C1=O
Rotational constants A, B, C (GHz): 2.70601, 1.69992, 1.38075
Dipole moment mu (Debye): 3.7217
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 994.3001
Zero-point vibrational energy (Hartree): 0.148618
Internal energy at 0 K (Hartree): -401.926481
Internal energy at 298.15 K (Hartree): -401.918737
Enthalpy at 298.15 K (Hartree): -401.917793
Free energy at 298.15 K (Hartree): -401.958797
Heat capacity at 298.15 K (cal/mol K): 29.67
Atomization energy at 0 K (kcal/mol): -1787.2585836201
Atomization energy at 298.15 K (kcal/mol): -1798.3974958791
Atomization enthalpy at 298.15 K (kcal/mol): -1808.473407892
Atomization free energy at 298.15 K (kcal/mol): -1664.659640254