Molecule SMILES: OC1C2CC1C21CC1
Rotational constants A, B, C (GHz): 4.74312, 1.61909, 1.43735
Dipole moment mu (Debye): 1.4502
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3248
Electronic spatial extent r2 (Bohr^2): 912.6845
Zero-point vibrational energy (Hartree): 0.154294
Internal energy at 0 K (Hartree): -347.726498
Internal energy at 298.15 K (Hartree): -347.719484
Enthalpy at 298.15 K (Hartree): -347.71854
Free energy at 298.15 K (Hartree): -347.757213
Heat capacity at 298.15 K (cal/mol K): 28.508
Atomization energy at 0 K (kcal/mol): -1714.219673565
Atomization energy at 298.15 K (kcal/mol): -1725.8166673941
Atomization enthalpy at 298.15 K (kcal/mol): -1735.893206916
Atomization free energy at 298.15 K (kcal/mol): -1593.365832728