Molecule SMILES: CC1(O)C2OC1C2C=O
Rotational constants A, B, C (GHz): 2.9293, 1.48764, 1.17018
Dipole moment mu (Debye): 2.0308
Isotropic polarizability alpha (Bohr^3): 69.27
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.013
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1059.0849
Zero-point vibrational energy (Hartree): 0.132745
Internal energy at 0 K (Hartree): -458.892834
Internal energy at 298.15 K (Hartree): -458.884373
Enthalpy at 298.15 K (Hartree): -458.883429
Free energy at 298.15 K (Hartree): -458.925714
Heat capacity at 298.15 K (cal/mol K): 32.118
Atomization energy at 0 K (kcal/mol): -1641.7398740291
Atomization energy at 298.15 K (kcal/mol): -1651.539682082
Atomization enthalpy at 298.15 K (kcal/mol): -1661.02259809
Atomization free energy at 298.15 K (kcal/mol): -1525.9763862