Molecule SMILES: OC12CCC3C1C=CC23
Rotational constants A, B, C (GHz): 2.708, 2.0368, 1.5277
Dipole moment mu (Debye): 1.5778
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 922.5219
Zero-point vibrational energy (Hartree): 0.161495
Internal energy at 0 K (Hartree): -385.870836
Internal energy at 298.15 K (Hartree): -385.863869
Enthalpy at 298.15 K (Hartree): -385.862925
Free energy at 298.15 K (Hartree): -385.901556
Heat capacity at 298.15 K (cal/mol K): 29.661
Atomization energy at 0 K (kcal/mol): -1900.945016659
Atomization energy at 298.15 K (kcal/mol): -1913.460683664
Atomization enthalpy at 298.15 K (kcal/mol): -1924.129591682
Atomization free energy at 298.15 K (kcal/mol): -1770.9671949621