Molecule SMILES: OC1C(O)C1C1CO1
Rotational constants A, B, C (GHz): 3.46606, 1.57045, 1.41187
Dipole moment mu (Debye): 3.167
Isotropic polarizability alpha (Bohr^3): 60.19
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0456
HOMO-LUMO gap (Hartree): 0.2839
Electronic spatial extent r2 (Bohr^2): 922.8131
Zero-point vibrational energy (Hartree): 0.129295
Internal energy at 0 K (Hartree): -420.814283
Internal energy at 298.15 K (Hartree): -420.806368
Enthalpy at 298.15 K (Hartree): -420.805423
Free energy at 298.15 K (Hartree): -420.846873
Heat capacity at 298.15 K (cal/mol K): 29.192
Atomization energy at 0 K (kcal/mol): -1496.2964655181
Atomization energy at 298.15 K (kcal/mol): -1505.549713232
Atomization enthalpy at 298.15 K (kcal/mol): -1514.439633235
Atomization free energy at 298.15 K (kcal/mol): -1389.478118484