Molecule SMILES: CC1CC1(CO)C(N)=O
Rotational constants A, B, C (GHz): 1.99416, 1.50561, 1.01506
Dipole moment mu (Debye): 4.1035
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 1237.553
Zero-point vibrational energy (Hartree): 0.170616
Internal energy at 0 K (Hartree): -440.309783
Internal energy at 298.15 K (Hartree): -440.300088
Enthalpy at 298.15 K (Hartree): -440.299144
Free energy at 298.15 K (Hartree): -440.344039
Heat capacity at 298.15 K (cal/mol K): 36.592
Atomization energy at 0 K (kcal/mol): -1890.7655656611
Atomization energy at 298.15 K (kcal/mol): -1902.4566858401
Atomization enthalpy at 298.15 K (kcal/mol): -1913.7185898631
Atomization free energy at 298.15 K (kcal/mol): -1755.7570043111