Molecule SMILES: O=CC12OC3CC1C2C3
Rotational constants A, B, C (GHz): 3.57047, 1.43411, 1.38791
Dipole moment mu (Debye): 4.5643
Isotropic polarizability alpha (Bohr^3): 72.97
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 980.7711
Zero-point vibrational energy (Hartree): 0.137793
Internal energy at 0 K (Hartree): -421.836795
Internal energy at 298.15 K (Hartree): -421.83009
Enthalpy at 298.15 K (Hartree): -421.829145
Free energy at 298.15 K (Hartree): -421.867954
Heat capacity at 298.15 K (cal/mol K): 27.055
Atomization energy at 0 K (kcal/mol): -1743.2507499411
Atomization energy at 298.15 K (kcal/mol): -1754.153091307
Atomization enthalpy at 298.15 K (kcal/mol): -1763.635379806
Atomization free energy at 298.15 K (kcal/mol): -1626.663342795