Molecule SMILES: CC(=O)C12CC1OCC2
Rotational constants A, B, C (GHz): 3.09702, 1.33567, 1.09159
Dipole moment mu (Debye): 3.0041
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 1147.7247
Zero-point vibrational energy (Hartree): 0.159161
Internal energy at 0 K (Hartree): -423.039399
Internal energy at 298.15 K (Hartree): -423.031004
Enthalpy at 298.15 K (Hartree): -423.030059
Free energy at 298.15 K (Hartree): -423.072636
Heat capacity at 298.15 K (cal/mol K): 31.958
Atomization energy at 0 K (kcal/mol): -1870.0439634631
Atomization energy at 298.15 K (kcal/mol): -1881.6629201071
Atomization enthalpy at 298.15 K (kcal/mol): -1892.331200616
Atomization free energy at 298.15 K (kcal/mol): -1741.3895582471