Molecule SMILES: CC1(CO)CC1C=O
Rotational constants A, B, C (GHz): 4.44163, 1.1082, 1.05939
Dipole moment mu (Debye): 3.1474
Isotropic polarizability alpha (Bohr^3): 70.27
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 1152.696
Zero-point vibrational energy (Hartree): 0.151405
Internal energy at 0 K (Hartree): -384.935471
Internal energy at 298.15 K (Hartree): -384.926417
Enthalpy at 298.15 K (Hartree): -384.925472
Free energy at 298.15 K (Hartree): -384.969111
Heat capacity at 298.15 K (cal/mol K): 32.502
Atomization energy at 0 K (kcal/mol): -1708.6762590591
Atomization energy at 298.15 K (kcal/mol): -1718.992507019
Atomization enthalpy at 298.15 K (kcal/mol): -1729.068419032
Atomization free energy at 298.15 K (kcal/mol): -1589.401858375