Molecule SMILES: OC12C=CC3C1CCC23
Rotational constants A, B, C (GHz): 2.72093, 2.01402, 1.55017
Dipole moment mu (Debye): 1.1461
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 919.2423
Zero-point vibrational energy (Hartree): 0.161446
Internal energy at 0 K (Hartree): -385.87157
Internal energy at 298.15 K (Hartree): -385.864591
Enthalpy at 298.15 K (Hartree): -385.863647
Free energy at 298.15 K (Hartree): -385.9023
Heat capacity at 298.15 K (cal/mol K): 29.725
Atomization energy at 0 K (kcal/mol): -1901.4056082651
Atomization energy at 298.15 K (kcal/mol): -1913.913745162
Atomization enthalpy at 298.15 K (kcal/mol): -1924.58265318
Atomization free energy at 298.15 K (kcal/mol): -1771.434061658