Molecule SMILES: CC1(O)C(O)C1C1CO1
Rotational constants A, B, C (GHz): 2.4283, 1.1583, 1.0021
Dipole moment mu (Debye): 2.9432
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.3063
Electronic spatial extent r2 (Bohr^2): 1269.0698
Zero-point vibrational energy (Hartree): 0.156114
Internal energy at 0 K (Hartree): -460.111141
Internal energy at 298.15 K (Hartree): -460.101419
Enthalpy at 298.15 K (Hartree): -460.100474
Free energy at 298.15 K (Hartree): -460.145747
Heat capacity at 298.15 K (cal/mol K): 35.93
Atomization energy at 0 K (kcal/mol): -1778.3868613781
Atomization energy at 298.15 K (kcal/mol): -1789.1724860701
Atomization enthalpy at 298.15 K (kcal/mol): -1799.8407665791
Atomization free energy at 298.15 K (kcal/mol): -1650.335492311