Molecule SMILES: COC(=O)C(=O)CO
Rotational constants A, B, C (GHz): 5.25168, 1.16364, 0.96402
Dipole moment mu (Debye): 2.4291
Isotropic polarizability alpha (Bohr^3): 55.89
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0712
HOMO-LUMO gap (Hartree): 0.182
Electronic spatial extent r2 (Bohr^2): 1147.0101
Zero-point vibrational energy (Hartree): 0.103735
Internal energy at 0 K (Hartree): -456.837318
Internal energy at 298.15 K (Hartree): -456.82823
Enthalpy at 298.15 K (Hartree): -456.827285
Free energy at 298.15 K (Hartree): -456.872014
Heat capacity at 298.15 K (cal/mol K): 29.82
Atomization energy at 0 K (kcal/mol): -1374.4179024841
Atomization energy at 298.15 K (kcal/mol): -1381.157349144
Atomization enthalpy at 298.15 K (kcal/mol): -1388.861277137
Atomization free energy at 298.15 K (kcal/mol): -1282.036027504