Molecule SMILES: O=CC12OC3C1CCC23
Rotational constants A, B, C (GHz): 3.12486, 1.48932, 1.29738
Dipole moment mu (Debye): 4.591
Isotropic polarizability alpha (Bohr^3): 72.9
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 1011.4569
Zero-point vibrational energy (Hartree): 0.13624
Internal energy at 0 K (Hartree): -421.774643
Internal energy at 298.15 K (Hartree): -421.767457
Enthalpy at 298.15 K (Hartree): -421.766513
Free energy at 298.15 K (Hartree): -421.806475
Heat capacity at 298.15 K (cal/mol K): 27.925
Atomization energy at 0 K (kcal/mol): -1704.2498105731
Atomization energy at 298.15 K (kcal/mol): -1714.85032011
Atomization enthalpy at 298.15 K (kcal/mol): -1724.333236118
Atomization free energy at 298.15 K (kcal/mol): -1588.084716984