Molecule SMILES: CC(C=O)C1(CO)CO1
Rotational constants A, B, C (GHz): 2.89304, 1.07137, 0.93798
Dipole moment mu (Debye): 1.3294
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1297.3537
Zero-point vibrational energy (Hartree): 0.156203
Internal energy at 0 K (Hartree): -460.143597
Internal energy at 298.15 K (Hartree): -460.133733
Enthalpy at 298.15 K (Hartree): -460.132789
Free energy at 298.15 K (Hartree): -460.179182
Heat capacity at 298.15 K (cal/mol K): 35.301
Atomization energy at 0 K (kcal/mol): -1798.7532934821
Atomization energy at 298.15 K (kcal/mol): -1809.4498118961
Atomization enthalpy at 298.15 K (kcal/mol): -1820.1187199141
Atomization free energy at 298.15 K (kcal/mol): -1671.3162557261