Molecule SMILES: OC1CC2(O)COCC12
Rotational constants A, B, C (GHz): 2.33772, 1.79393, 1.35476
Dipole moment mu (Debye): 2.0621
Isotropic polarizability alpha (Bohr^3): 69.77
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0582
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 1002.8645
Zero-point vibrational energy (Hartree): 0.160122
Internal energy at 0 K (Hartree): -460.149573
Internal energy at 298.15 K (Hartree): -460.141596
Enthalpy at 298.15 K (Hartree): -460.140652
Free energy at 298.15 K (Hartree): -460.181749
Heat capacity at 298.15 K (cal/mol K): 31.895
Atomization energy at 0 K (kcal/mol): -1802.5032872661
Atomization energy at 298.15 K (kcal/mol): -1814.383915163
Atomization enthalpy at 298.15 K (kcal/mol): -1825.0528231811
Atomization free energy at 298.15 K (kcal/mol): -1672.927071329