Molecule SMILES: COCC1CC(O)C1=O
Rotational constants A, B, C (GHz): 3.78475, 0.81288, 0.71948
Dipole moment mu (Debye): 1.9743
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1582.6774
Zero-point vibrational energy (Hartree): 0.156472
Internal energy at 0 K (Hartree): -460.149391
Internal energy at 298.15 K (Hartree): -460.139341
Enthalpy at 298.15 K (Hartree): -460.138397
Free energy at 298.15 K (Hartree): -460.18544
Heat capacity at 298.15 K (cal/mol K): 34.753
Atomization energy at 0 K (kcal/mol): -1802.3890806281
Atomization energy at 298.15 K (kcal/mol): -1812.968882368
Atomization enthalpy at 298.15 K (kcal/mol): -1823.637790386
Atomization free energy at 298.15 K (kcal/mol): -1675.2432070481