Molecule SMILES: CC1(C=O)C2OC2C1=O
Rotational constants A, B, C (GHz): 2.17782, 1.59531, 1.46575
Dipole moment mu (Debye): 1.4712
Isotropic polarizability alpha (Bohr^3): 66.01
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0616
HOMO-LUMO gap (Hartree): 0.1949
Electronic spatial extent r2 (Bohr^2): 985.1057
Zero-point vibrational energy (Hartree): 0.109246
Internal energy at 0 K (Hartree): -457.739758
Internal energy at 298.15 K (Hartree): -457.731283
Enthalpy at 298.15 K (Hartree): -457.730339
Free energy at 298.15 K (Hartree): -457.773124
Heat capacity at 298.15 K (cal/mol K): 30.251
Atomization energy at 0 K (kcal/mol): -1546.0259262591
Atomization energy at 298.15 K (kcal/mol): -1554.039843698
Atomization enthalpy at 298.15 K (kcal/mol): -1562.336767696
Atomization free energy at 298.15 K (kcal/mol): -1443.938369576