Molecule SMILES: CC(O)C1C2OC2C1C
Rotational constants A, B, C (GHz): 2.43662, 1.43355, 1.0565
Dipole moment mu (Debye): 1.0077
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3225
Electronic spatial extent r2 (Bohr^2): 1205.3342
Zero-point vibrational energy (Hartree): 0.180649
Internal energy at 0 K (Hartree): -424.188261
Internal energy at 298.15 K (Hartree): -424.178783
Enthalpy at 298.15 K (Hartree): -424.177839
Free energy at 298.15 K (Hartree): -424.222359
Heat capacity at 298.15 K (cal/mol K): 35.84
Atomization energy at 0 K (kcal/mol): -1963.1135883071
Atomization energy at 298.15 K (kcal/mol): -1975.8300581921
Atomization enthalpy at 298.15 K (kcal/mol): -1987.68495822
Atomization free energy at 298.15 K (kcal/mol): -1821.6285065681