Molecule SMILES: OC1CC11C=CC2CC12
Rotational constants A, B, C (GHz): 3.25845, 1.31925, 1.21739
Dipole moment mu (Debye): 1.5043
Isotropic polarizability alpha (Bohr^3): 81.94
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1100.4029
Zero-point vibrational energy (Hartree): 0.160023
Internal energy at 0 K (Hartree): -385.864956
Internal energy at 298.15 K (Hartree): -385.857205
Enthalpy at 298.15 K (Hartree): -385.856261
Free energy at 298.15 K (Hartree): -385.896864
Heat capacity at 298.15 K (cal/mol K): 31.517
Atomization energy at 0 K (kcal/mol): -1897.2552637391
Atomization energy at 298.15 K (kcal/mol): -1909.278963688
Atomization enthalpy at 298.15 K (kcal/mol): -1919.947871706
Atomization free energy at 298.15 K (kcal/mol): -1768.022922734