Molecule SMILES: COC1C=CCC2CC12
Rotational constants A, B, C (GHz): 3.11157, 1.28573, 1.01434
Dipole moment mu (Debye): 1.1128
Isotropic polarizability alpha (Bohr^3): 84.82
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1240.0511
Zero-point vibrational energy (Hartree): 0.183654
Internal energy at 0 K (Hartree): -387.080081
Internal energy at 298.15 K (Hartree): -387.071557
Enthalpy at 298.15 K (Hartree): -387.070612
Free energy at 298.15 K (Hartree): -387.113394
Heat capacity at 298.15 K (cal/mol K): 32.841
Atomization energy at 0 K (kcal/mol): -2031.9055174501
Atomization energy at 298.15 K (kcal/mol): -2045.2212584301
Atomization enthalpy at 298.15 K (kcal/mol): -2057.075530949
Atomization free energy at 298.15 K (kcal/mol): -1890.183864818