Molecule SMILES: CCOC(=O)C(C)O
Rotational constants A, B, C (GHz): 4.18206, 1.13092, 0.94823
Dipole moment mu (Debye): 3.0755
Isotropic polarizability alpha (Bohr^3): 65.41
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1252.5701
Zero-point vibrational energy (Hartree): 0.151179
Internal energy at 0 K (Hartree): -422.11963
Internal energy at 298.15 K (Hartree): -422.110062
Enthalpy at 298.15 K (Hartree): -422.109118
Free energy at 298.15 K (Hartree): -422.154861
Heat capacity at 298.15 K (cal/mol K): 33.157
Atomization energy at 0 K (kcal/mol): -1687.561836227
Atomization energy at 298.15 K (kcal/mol): -1697.5549170521
Atomization enthalpy at 298.15 K (kcal/mol): -1707.6314565741
Atomization free energy at 298.15 K (kcal/mol): -1569.02977869