Molecule SMILES: OC1CC2OC12C=O
Rotational constants A, B, C (GHz): 3.16457, 1.9015, 1.50994
Dipole moment mu (Debye): 3.2659
Isotropic polarizability alpha (Bohr^3): 59.16
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.046
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 846.2603
Zero-point vibrational energy (Hartree): 0.105497
Internal energy at 0 K (Hartree): -419.640116
Internal energy at 298.15 K (Hartree): -419.632874
Enthalpy at 298.15 K (Hartree): -419.63193
Free energy at 298.15 K (Hartree): -419.671788
Heat capacity at 298.15 K (cal/mol K): 26.537
Atomization energy at 0 K (kcal/mol): -1387.347725429
Atomization energy at 298.15 K (kcal/mol): -1395.246181212
Atomization enthalpy at 298.15 K (kcal/mol): -1402.950736714
Atomization free energy at 298.15 K (kcal/mol): -1293.324286905