Molecule SMILES: OC1C(O)C1(O)C1CC1
Rotational constants A, B, C (GHz): 3.14164, 1.13581, 1.04675
Dipole moment mu (Debye): 0.7227
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0516
HOMO-LUMO gap (Hartree): 0.2882
Electronic spatial extent r2 (Bohr^2): 1220.8132
Zero-point vibrational energy (Hartree): 0.158162
Internal energy at 0 K (Hartree): -460.118669
Internal energy at 298.15 K (Hartree): -460.109787
Enthalpy at 298.15 K (Hartree): -460.108843
Free energy at 298.15 K (Hartree): -460.15212
Heat capacity at 298.15 K (cal/mol K): 34.546
Atomization energy at 0 K (kcal/mol): -1783.1107491301
Atomization energy at 298.15 K (kcal/mol): -1794.423481382
Atomization enthalpy at 298.15 K (kcal/mol): -1805.0923894
Atomization free energy at 298.15 K (kcal/mol): -1654.334607168