Molecule SMILES: OC1C2CCC1C=CC2
Rotational constants A, B, C (GHz): 2.43836, 1.65884, 1.56532
Dipole moment mu (Debye): 1.585
Isotropic polarizability alpha (Bohr^3): 81.38
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 1004.9167
Zero-point vibrational energy (Hartree): 0.186158
Internal energy at 0 K (Hartree): -387.116103
Internal energy at 298.15 K (Hartree): -387.10845
Enthalpy at 298.15 K (Hartree): -387.107506
Free energy at 298.15 K (Hartree): -387.147706
Heat capacity at 298.15 K (cal/mol K): 31.49
Atomization energy at 0 K (kcal/mol): -2054.5096466481
Atomization energy at 298.15 K (kcal/mol): -2068.3719479671
Atomization enthalpy at 298.15 K (kcal/mol): -2080.226847995
Atomization free energy at 298.15 K (kcal/mol): -1911.714953626