Molecule SMILES: OCC(O)C(=O)C=O
Rotational constants A, B, C (GHz): 2.8841, 1.57411, 1.11312
Dipole moment mu (Debye): 1.8653
Isotropic polarizability alpha (Bohr^3): 56
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): -0.1168
HOMO-LUMO gap (Hartree): 0.1487
Electronic spatial extent r2 (Bohr^2): 1011.9275
Zero-point vibrational energy (Hartree): 0.1042
Internal energy at 0 K (Hartree): -456.81746
Internal energy at 298.15 K (Hartree): -456.808889
Enthalpy at 298.15 K (Hartree): -456.807944
Free energy at 298.15 K (Hartree): -456.851145
Heat capacity at 298.15 K (cal/mol K): 29.506
Atomization energy at 0 K (kcal/mol): -1361.9568287621
Atomization energy at 298.15 K (kcal/mol): -1369.020697575
Atomization enthalpy at 298.15 K (kcal/mol): -1376.724625568
Atomization free energy at 298.15 K (kcal/mol): -1268.940542183