Molecule SMILES: CC1(O)CC(C=O)C=C1
Rotational constants A, B, C (GHz): 3.48383, 0.9941, 0.95006
Dipole moment mu (Debye): 3.3579
Isotropic polarizability alpha (Bohr^3): 78.54
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1302.0153
Zero-point vibrational energy (Hartree): 0.157187
Internal energy at 0 K (Hartree): -423.047362
Internal energy at 298.15 K (Hartree): -423.03807
Enthalpy at 298.15 K (Hartree): -423.037126
Free energy at 298.15 K (Hartree): -423.082627
Heat capacity at 298.15 K (cal/mol K): 34.325
Atomization energy at 0 K (kcal/mol): -1875.0408176301
Atomization energy at 298.15 K (kcal/mol): -1886.0968987011
Atomization enthalpy at 298.15 K (kcal/mol): -1896.765806719
Atomization free energy at 298.15 K (kcal/mol): -1747.6590006661