Molecule SMILES: OC12CC3CC=C(C1)C23
Rotational constants A, B, C (GHz): 3.33074, 1.70363, 1.37421
Dipole moment mu (Debye): 1.6051
Isotropic polarizability alpha (Bohr^3): 81.05
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 967.7975
Zero-point vibrational energy (Hartree): 0.160541
Internal energy at 0 K (Hartree): -385.840122
Internal energy at 298.15 K (Hartree): -385.833009
Enthalpy at 298.15 K (Hartree): -385.832065
Free energy at 298.15 K (Hartree): -385.870966
Heat capacity at 298.15 K (cal/mol K): 30.1
Atomization energy at 0 K (kcal/mol): -1881.6717052331
Atomization energy at 298.15 K (kcal/mol): -1894.0957559241
Atomization enthalpy at 298.15 K (kcal/mol): -1904.764663942
Atomization free energy at 298.15 K (kcal/mol): -1751.771694652