Molecule SMILES: COCC(C)C(=O)CO
Rotational constants A, B, C (GHz): 3.62804, 0.70939, 0.67493
Dipole moment mu (Debye): 2.5635
Isotropic polarizability alpha (Bohr^3): 76.73
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1747.6725
Zero-point vibrational energy (Hartree): 0.178933
Internal energy at 0 K (Hartree): -461.368144
Internal energy at 298.15 K (Hartree): -461.357066
Enthalpy at 298.15 K (Hartree): -461.356122
Free energy at 298.15 K (Hartree): -461.406008
Heat capacity at 298.15 K (cal/mol K): 38.036
Atomization energy at 0 K (kcal/mol): -1939.315936991
Atomization energy at 298.15 K (kcal/mol): -1951.027764967
Atomization enthalpy at 298.15 K (kcal/mol): -1962.8826649951
Atomization free energy at 298.15 K (kcal/mol): -1799.938030474