Molecule SMILES: OC1CC1(O)CC=O
Rotational constants A, B, C (GHz): 5.04196, 1.12835, 1.05147
Dipole moment mu (Debye): 3.8062
Isotropic polarizability alpha (Bohr^3): 61.47
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1106.9345
Zero-point vibrational energy (Hartree): 0.127165
Internal energy at 0 K (Hartree): -420.858369
Internal energy at 298.15 K (Hartree): -420.84969
Enthalpy at 298.15 K (Hartree): -420.848745
Free energy at 298.15 K (Hartree): -420.89219
Heat capacity at 298.15 K (cal/mol K): 31.19
Atomization energy at 0 K (kcal/mol): -1523.960827292
Atomization energy at 298.15 K (kcal/mol): -1532.73465813
Atomization enthalpy at 298.15 K (kcal/mol): -1541.624578133
Atomization free energy at 298.15 K (kcal/mol): -1417.9149438371