Molecule SMILES: OC12CC3CC(C=C1)C23
Rotational constants A, B, C (GHz): 2.76499, 1.94006, 1.47022
Dipole moment mu (Debye): 1.2637
Isotropic polarizability alpha (Bohr^3): 78.74
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 941.1678
Zero-point vibrational energy (Hartree): 0.160998
Internal energy at 0 K (Hartree): -385.870858
Internal energy at 298.15 K (Hartree): -385.863731
Enthalpy at 298.15 K (Hartree): -385.862787
Free energy at 298.15 K (Hartree): -385.90185
Heat capacity at 298.15 K (cal/mol K): 29.87
Atomization energy at 0 K (kcal/mol): -1900.958821857
Atomization energy at 298.15 K (kcal/mol): -1913.3740874221
Atomization enthalpy at 298.15 K (kcal/mol): -1924.04299544
Atomization free energy at 298.15 K (kcal/mol): -1771.151682608