Molecule SMILES: OC1CC1(O)C=O
Rotational constants A, B, C (GHz): 4.5314, 2.15252, 1.81655
Dipole moment mu (Debye): 3.2191
Isotropic polarizability alpha (Bohr^3): 51.37
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 701.5161
Zero-point vibrational energy (Hartree): 0.09908
Internal energy at 0 K (Hartree): -381.574917
Internal energy at 298.15 K (Hartree): -381.567674
Enthalpy at 298.15 K (Hartree): -381.56673
Free energy at 298.15 K (Hartree): -381.605867
Heat capacity at 298.15 K (cal/mol K): 26.226
Atomization energy at 0 K (kcal/mol): -1250.2828170861
Atomization energy at 298.15 K (kcal/mol): -1257.291465107
Atomization enthalpy at 298.15 K (kcal/mol): -1264.403652113
Atomization free energy at 298.15 K (kcal/mol): -1164.933435469