Molecule SMILES: CC1CC(O1)C=O
Rotational constants A, B, C (GHz): 7.74872, 1.5955, 1.45819
Dipole moment mu (Debye): 2.1092
Isotropic polarizability alpha (Bohr^3): 57.62
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 839.2452
Zero-point vibrational energy (Hartree): 0.123321
Internal energy at 0 K (Hartree): -345.646965
Internal energy at 298.15 K (Hartree): -345.639631
Enthalpy at 298.15 K (Hartree): -345.638687
Free energy at 298.15 K (Hartree): -345.679153
Heat capacity at 298.15 K (cal/mol K): 25.381
Atomization energy at 0 K (kcal/mol): -1431.8268183671
Atomization energy at 298.15 K (kcal/mol): -1440.5560960661
Atomization enthalpy at 298.15 K (kcal/mol): -1448.854275082
Atomization free energy at 298.15 K (kcal/mol): -1334.139354792