Molecule SMILES: O=CCC1COC2CC12
Rotational constants A, B, C (GHz): 3.80205, 0.98471, 0.88292
Dipole moment mu (Debye): 3.0187
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1324.4475
Zero-point vibrational energy (Hartree): 0.159181
Internal energy at 0 K (Hartree): -423.018387
Internal energy at 298.15 K (Hartree): -423.010051
Enthalpy at 298.15 K (Hartree): -423.009107
Free energy at 298.15 K (Hartree): -423.052397
Heat capacity at 298.15 K (cal/mol K): 30.996
Atomization energy at 0 K (kcal/mol): -1856.8587443551
Atomization energy at 298.15 K (kcal/mol): -1868.51472403
Atomization enthalpy at 298.15 K (kcal/mol): -1879.183632048
Atomization free energy at 298.15 K (kcal/mol): -1728.689403596