Molecule SMILES: OC12CC1C1C2OC1=O
Rotational constants A, B, C (GHz): 4.0338, 1.3434, 1.23788
Dipole moment mu (Debye): 3.3925
Isotropic polarizability alpha (Bohr^3): 63.85
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 992.8089
Zero-point vibrational energy (Hartree): 0.11238
Internal energy at 0 K (Hartree): -457.735253
Internal energy at 298.15 K (Hartree): -457.72813
Enthalpy at 298.15 K (Hartree): -457.727186
Free energy at 298.15 K (Hartree): -457.766684
Heat capacity at 298.15 K (cal/mol K): 27.994
Atomization energy at 0 K (kcal/mol): -1543.1989982141
Atomization energy at 298.15 K (kcal/mol): -1552.0613078211
Atomization enthalpy at 298.15 K (kcal/mol): -1560.3582318191
Atomization free energy at 298.15 K (kcal/mol): -1439.897211616