Molecule SMILES: CN(C=O)C1C2CC1C2
Rotational constants A, B, C (GHz): 3.59497, 1.13009, 1.00281
Dipole moment mu (Debye): 3.8529
Isotropic polarizability alpha (Bohr^3): 80.87
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1240.5763
Zero-point vibrational energy (Hartree): 0.171917
Internal energy at 0 K (Hartree): -403.118177
Internal energy at 298.15 K (Hartree): -403.109734
Enthalpy at 298.15 K (Hartree): -403.10879
Free energy at 298.15 K (Hartree): -403.15189
Heat capacity at 298.15 K (cal/mol K): 31.629
Atomization energy at 0 K (kcal/mol): -1907.20692897
Atomization energy at 298.15 K (kcal/mol): -1919.684317926
Atomization enthalpy at 298.15 K (kcal/mol): -1930.946221949
Atomization free energy at 298.15 K (kcal/mol): -1772.113653905