Molecule SMILES: COC1CC=CC2CC12
Rotational constants A, B, C (GHz): 3.06179, 1.29574, 1.0135
Dipole moment mu (Debye): 0.7798
Isotropic polarizability alpha (Bohr^3): 84.16
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 1233.0118
Zero-point vibrational energy (Hartree): 0.183797
Internal energy at 0 K (Hartree): -387.081271
Internal energy at 298.15 K (Hartree): -387.072776
Enthalpy at 298.15 K (Hartree): -387.071832
Free energy at 298.15 K (Hartree): -387.114482
Heat capacity at 298.15 K (cal/mol K): 32.879
Atomization energy at 0 K (kcal/mol): -2032.6522531601
Atomization energy at 298.15 K (kcal/mol): -2045.9861919011
Atomization enthalpy at 298.15 K (kcal/mol): -2057.841091929
Atomization free energy at 298.15 K (kcal/mol): -1890.86659461