Molecule SMILES: COCC(CO)C(C)O
Rotational constants A, B, C (GHz): 2.18543, 0.96388, 0.72475
Dipole moment mu (Debye): 2.4787
Isotropic polarizability alpha (Bohr^3): 79.47
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.3122
Electronic spatial extent r2 (Bohr^2): 1631.2549
Zero-point vibrational energy (Hartree): 0.203031
Internal energy at 0 K (Hartree): -462.544503
Internal energy at 298.15 K (Hartree): -462.533184
Enthalpy at 298.15 K (Hartree): -462.532239
Free energy at 298.15 K (Hartree): -462.58175
Heat capacity at 298.15 K (cal/mol K): 40.409
Atomization energy at 0 K (kcal/mol): -2049.6401768081
Atomization energy at 298.15 K (kcal/mol): -2062.9778806031
Atomization enthalpy at 298.15 K (kcal/mol): -2076.0181451321
Atomization free energy at 298.15 K (kcal/mol): -1896.504135466