Molecule SMILES: CCOC(=O)C(C)(C)O
Rotational constants A, B, C (GHz): 2.87974, 1.00512, 0.95294
Dipole moment mu (Debye): 2.111
Isotropic polarizability alpha (Bohr^3): 75.56
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 1399.2404
Zero-point vibrational energy (Hartree): 0.178613
Internal energy at 0 K (Hartree): -461.409122
Internal energy at 298.15 K (Hartree): -461.398105
Enthalpy at 298.15 K (Hartree): -461.397161
Free energy at 298.15 K (Hartree): -461.445906
Heat capacity at 298.15 K (cal/mol K): 39.414
Atomization energy at 0 K (kcal/mol): -1965.0300007931
Atomization energy at 298.15 K (kcal/mol): -1976.780106818
Atomization enthalpy at 298.15 K (kcal/mol): -1988.635006846
Atomization free energy at 298.15 K (kcal/mol): -1824.974384556