Molecule SMILES: COCC(=O)C1(C)CO1
Rotational constants A, B, C (GHz): 3.1937, 0.96494, 0.80891
Dipole moment mu (Debye): 2.3929
Isotropic polarizability alpha (Bohr^3): 73.35
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1462.923
Zero-point vibrational energy (Hartree): 0.155035
Internal energy at 0 K (Hartree): -460.142169
Internal energy at 298.15 K (Hartree): -460.131987
Enthalpy at 298.15 K (Hartree): -460.131043
Free energy at 298.15 K (Hartree): -460.178071
Heat capacity at 298.15 K (cal/mol K): 35.453
Atomization energy at 0 K (kcal/mol): -1797.8572106301
Atomization energy at 298.15 K (kcal/mol): -1808.354181182
Atomization enthalpy at 298.15 K (kcal/mol): -1819.0230892
Atomization free energy at 298.15 K (kcal/mol): -1670.619093227