Molecule SMILES: O=CCC1CC(=O)CO1
Rotational constants A, B, C (GHz): 4.25541, 0.85747, 0.80436
Dipole moment mu (Debye): 1.3053
Isotropic polarizability alpha (Bohr^3): 69.02
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1398.7383
Zero-point vibrational energy (Hartree): 0.133952
Internal energy at 0 K (Hartree): -458.989883
Internal energy at 298.15 K (Hartree): -458.981144
Enthalpy at 298.15 K (Hartree): -458.9802
Free energy at 298.15 K (Hartree): -459.024817
Heat capacity at 298.15 K (cal/mol K): 30.844
Atomization energy at 0 K (kcal/mol): -1702.6389949701
Atomization energy at 298.15 K (kcal/mol): -1712.264355521
Atomization enthalpy at 298.15 K (kcal/mol): -1721.7472715291
Atomization free energy at 298.15 K (kcal/mol): -1588.1644106271