Molecule SMILES: CC1OCC2C(O)C12O
Rotational constants A, B, C (GHz): 1.87592, 1.82754, 1.55023
Dipole moment mu (Debye): 1.009
Isotropic polarizability alpha (Bohr^3): 70.23
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 1012.8561
Zero-point vibrational energy (Hartree): 0.158934
Internal energy at 0 K (Hartree): -460.146001
Internal energy at 298.15 K (Hartree): -460.137442
Enthalpy at 298.15 K (Hartree): -460.136497
Free energy at 298.15 K (Hartree): -460.178468
Heat capacity at 298.15 K (cal/mol K): 33.612
Atomization energy at 0 K (kcal/mol): -1800.2618251181
Atomization energy at 298.15 K (kcal/mol): -1811.7772427771
Atomization enthalpy at 298.15 K (kcal/mol): -1822.4455232861
Atomization free energy at 298.15 K (kcal/mol): -1670.8682143