Molecule SMILES: CC12C=CCC1CC2O
Rotational constants A, B, C (GHz): 2.24573, 1.59673, 1.43268
Dipole moment mu (Debye): 1.6704
Isotropic polarizability alpha (Bohr^3): 82.85
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1069.2416
Zero-point vibrational energy (Hartree): 0.183391
Internal energy at 0 K (Hartree): -387.09752
Internal energy at 298.15 K (Hartree): -387.089124
Enthalpy at 298.15 K (Hartree): -387.08818
Free energy at 298.15 K (Hartree): -387.130023
Heat capacity at 298.15 K (cal/mol K): 33.641
Atomization energy at 0 K (kcal/mol): -2042.848646901
Atomization energy at 298.15 K (kcal/mol): -2056.2447090331
Atomization enthalpy at 298.15 K (kcal/mol): -2068.099609061
Atomization free energy at 298.15 K (kcal/mol): -1900.6187119791