Molecule SMILES: COCC1CC(=O)CO1
Rotational constants A, B, C (GHz): 3.1538, 0.94318, 0.8267
Dipole moment mu (Debye): 2.2466
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1435.6674
Zero-point vibrational energy (Hartree): 0.157715
Internal energy at 0 K (Hartree): -460.169956
Internal energy at 298.15 K (Hartree): -460.160722
Enthalpy at 298.15 K (Hartree): -460.159777
Free energy at 298.15 K (Hartree): -460.205046
Heat capacity at 298.15 K (cal/mol K): 32.779
Atomization energy at 0 K (kcal/mol): -1815.2938032131
Atomization energy at 298.15 K (kcal/mol): -1826.3856522971
Atomization enthalpy at 298.15 K (kcal/mol): -1837.053932806
Atomization free energy at 298.15 K (kcal/mol): -1687.546148502