Molecule SMILES: CC1(O)CC1C=O
Rotational constants A, B, C (GHz): 4.74434, 1.71729, 1.60716
Dipole moment mu (Debye): 4.244
Isotropic polarizability alpha (Bohr^3): 59.3
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 812.5437
Zero-point vibrational energy (Hartree): 0.122453
Internal energy at 0 K (Hartree): -345.650338
Internal energy at 298.15 K (Hartree): -345.642702
Enthalpy at 298.15 K (Hartree): -345.641758
Free energy at 298.15 K (Hartree): -345.681809
Heat capacity at 298.15 K (cal/mol K): 27.803
Atomization energy at 0 K (kcal/mol): -1433.943406224
Atomization energy at 298.15 K (kcal/mol): -1442.483176205
Atomization enthalpy at 298.15 K (kcal/mol): -1450.781355221
Atomization free energy at 298.15 K (kcal/mol): -1335.806018696