Molecule SMILES: OC1C=CC23CC12CC3
Rotational constants A, B, C (GHz): 2.90801, 1.6664, 1.39977
Dipole moment mu (Debye): 1.4606
Isotropic polarizability alpha (Bohr^3): 79.67
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 992.8304
Zero-point vibrational energy (Hartree): 0.160644
Internal energy at 0 K (Hartree): -385.849076
Internal energy at 298.15 K (Hartree): -385.841542
Enthalpy at 298.15 K (Hartree): -385.840598
Free energy at 298.15 K (Hartree): -385.880593
Heat capacity at 298.15 K (cal/mol K): 30.764
Atomization energy at 0 K (kcal/mol): -1887.2904208191
Atomization energy at 298.15 K (kcal/mol): -1899.450290221
Atomization enthalpy at 298.15 K (kcal/mol): -1910.119198239
Atomization free energy at 298.15 K (kcal/mol): -1757.8127237951