Molecule SMILES: OC12CCC=C1CC=C2
Rotational constants A, B, C (GHz): 2.73007, 1.72237, 1.34454
Dipole moment mu (Debye): 1.6071
Isotropic polarizability alpha (Bohr^3): 82.33
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1014.4276
Zero-point vibrational energy (Hartree): 0.160936
Internal energy at 0 K (Hartree): -385.907986
Internal energy at 298.15 K (Hartree): -385.900372
Enthalpy at 298.15 K (Hartree): -385.899428
Free energy at 298.15 K (Hartree): -385.939599
Heat capacity at 298.15 K (cal/mol K): 30.989
Atomization energy at 0 K (kcal/mol): -1924.256976009
Atomization energy at 298.15 K (kcal/mol): -1936.3666446911
Atomization enthalpy at 298.15 K (kcal/mol): -1947.035552709
Atomization free energy at 298.15 K (kcal/mol): -1794.839519849