Molecule SMILES: OC12CC3C1COC3C2
Rotational constants A, B, C (GHz): 2.91828, 1.72398, 1.58971
Dipole moment mu (Debye): 1.6485
Isotropic polarizability alpha (Bohr^3): 73.39
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3123
Electronic spatial extent r2 (Bohr^2): 927.2521
Zero-point vibrational energy (Hartree): 0.162133
Internal energy at 0 K (Hartree): -423.01674
Internal energy at 298.15 K (Hartree): -423.009912
Enthalpy at 298.15 K (Hartree): -423.008968
Free energy at 298.15 K (Hartree): -423.047471
Heat capacity at 298.15 K (cal/mol K): 28.942
Atomization energy at 0 K (kcal/mol): -1855.8252370321
Atomization energy at 298.15 K (kcal/mol): -1868.427500279
Atomization enthalpy at 298.15 K (kcal/mol): -1879.096408297
Atomization free energy at 298.15 K (kcal/mol): -1725.5982942621