Molecule SMILES: CC1(OCC1C=O)C=O
Rotational constants A, B, C (GHz): 2.5983, 1.22298, 1.19354
Dipole moment mu (Debye): 1.0382
Isotropic polarizability alpha (Bohr^3): 69.43
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1128.7345
Zero-point vibrational energy (Hartree): 0.132283
Internal energy at 0 K (Hartree): -458.959677
Internal energy at 298.15 K (Hartree): -458.950353
Enthalpy at 298.15 K (Hartree): -458.949409
Free energy at 298.15 K (Hartree): -458.994753
Heat capacity at 298.15 K (cal/mol K): 32.407
Atomization energy at 0 K (kcal/mol): -1683.6844581161
Atomization energy at 298.15 K (kcal/mol): -1692.9427259021
Atomization enthalpy at 298.15 K (kcal/mol): -1702.4256419101
Atomization free energy at 298.15 K (kcal/mol): -1569.298980051