Molecule SMILES: O=CC1(CC1)C1CCO1
Rotational constants A, B, C (GHz): 3.37016, 1.1624, 0.99712
Dipole moment mu (Debye): 2.7801
Isotropic polarizability alpha (Bohr^3): 75.87
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1221.2262
Zero-point vibrational energy (Hartree): 0.158248
Internal energy at 0 K (Hartree): -423.004359
Internal energy at 298.15 K (Hartree): -422.995539
Enthalpy at 298.15 K (Hartree): -422.994595
Free energy at 298.15 K (Hartree): -423.038656
Heat capacity at 298.15 K (cal/mol K): 31.978
Atomization energy at 0 K (kcal/mol): -1848.0560481031
Atomization energy at 298.15 K (kcal/mol): -1859.408313422
Atomization enthalpy at 298.15 K (kcal/mol): -1870.07722144
Atomization free energy at 298.15 K (kcal/mol): -1720.066802427