Molecule SMILES: COC12C(O)C1CC2O
Rotational constants A, B, C (GHz): 2.15861, 1.49243, 1.37577
Dipole moment mu (Debye): 2.4004
Isotropic polarizability alpha (Bohr^3): 71.23
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 1082.046
Zero-point vibrational energy (Hartree): 0.157961
Internal energy at 0 K (Hartree): -460.112677
Internal energy at 298.15 K (Hartree): -460.103582
Enthalpy at 298.15 K (Hartree): -460.102638
Free energy at 298.15 K (Hartree): -460.146289
Heat capacity at 298.15 K (cal/mol K): 34.304
Atomization energy at 0 K (kcal/mol): -1779.3507152021
Atomization energy at 298.15 K (kcal/mol): -1790.529788037
Atomization enthalpy at 298.15 K (kcal/mol): -1801.198696055
Atomization free energy at 298.15 K (kcal/mol): -1650.6756021891