Molecule SMILES: O=CC1C2CCC=CC12
Rotational constants A, B, C (GHz): 2.93383, 1.20706, 1.13838
Dipole moment mu (Debye): 3.5688
Isotropic polarizability alpha (Bohr^3): 82.07
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1167.5771
Zero-point vibrational energy (Hartree): 0.160885
Internal energy at 0 K (Hartree): -385.900914
Internal energy at 298.15 K (Hartree): -385.893008
Enthalpy at 298.15 K (Hartree): -385.892064
Free energy at 298.15 K (Hartree): -385.933623
Heat capacity at 298.15 K (cal/mol K): 30.578
Atomization energy at 0 K (kcal/mol): -1919.819232361
Atomization energy at 298.15 K (kcal/mol): -1931.745668415
Atomization enthalpy at 298.15 K (kcal/mol): -1942.414576433
Atomization free energy at 298.15 K (kcal/mol): -1791.0895260651