Molecule SMILES: COC1CC11CC=CC1
Rotational constants A, B, C (GHz): 2.67732, 1.2822, 1.09989
Dipole moment mu (Debye): 1.0194
Isotropic polarizability alpha (Bohr^3): 83.92
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1214.3328
Zero-point vibrational energy (Hartree): 0.182482
Internal energy at 0 K (Hartree): -387.075542
Internal energy at 298.15 K (Hartree): -387.066796
Enthalpy at 298.15 K (Hartree): -387.065852
Free energy at 298.15 K (Hartree): -387.109137
Heat capacity at 298.15 K (cal/mol K): 33.46
Atomization energy at 0 K (kcal/mol): -2029.057254099
Atomization energy at 298.15 K (kcal/mol): -2042.233688081
Atomization enthalpy at 298.15 K (kcal/mol): -2054.088588109
Atomization free energy at 298.15 K (kcal/mol): -1887.512559005