Molecule SMILES: OC1CC2CC12C1CO1
Rotational constants A, B, C (GHz): 2.62795, 1.41082, 1.18656
Dipole moment mu (Debye): 0.9953
Isotropic polarizability alpha (Bohr^3): 75.82
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 1116.1973
Zero-point vibrational energy (Hartree): 0.158918
Internal energy at 0 K (Hartree): -422.969191
Internal energy at 298.15 K (Hartree): -422.960822
Enthalpy at 298.15 K (Hartree): -422.959877
Free energy at 298.15 K (Hartree): -423.002308
Heat capacity at 298.15 K (cal/mol K): 32.054
Atomization energy at 0 K (kcal/mol): -1825.9878115911
Atomization energy at 298.15 K (kcal/mol): -1837.623083469
Atomization enthalpy at 298.15 K (kcal/mol): -1848.291363978
Atomization free energy at 298.15 K (kcal/mol): -1697.2581052951