Molecule SMILES: O=CC12CC1CCC2
Rotational constants A, B, C (GHz): 3.80059, 1.6989, 1.42499
Dipole moment mu (Debye): 3.1339
Isotropic polarizability alpha (Bohr^3): 72.66
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.2313
Electronic spatial extent r2 (Bohr^2): 921.8844
Zero-point vibrational energy (Hartree): 0.155307
Internal energy at 0 K (Hartree): -347.826938
Internal energy at 298.15 K (Hartree): -347.819796
Enthalpy at 298.15 K (Hartree): -347.818851
Free energy at 298.15 K (Hartree): -347.858189
Heat capacity at 298.15 K (cal/mol K): 27.771
Atomization energy at 0 K (kcal/mol): -1777.246677525
Atomization energy at 298.15 K (kcal/mol): -1788.763350202
Atomization enthalpy at 298.15 K (kcal/mol): -1798.839262215
Atomization free energy at 298.15 K (kcal/mol): -1656.729181512