Molecule SMILES: CC1CCC=C(C)CO1
Rotational constants A, B, C (GHz): 2.83447, 1.19417, 0.90476
Dipole moment mu (Debye): 1.0249
Isotropic polarizability alpha (Bohr^3): 88.83
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1380.6568
Zero-point vibrational energy (Hartree): 0.205836
Internal energy at 0 K (Hartree): -388.30615
Internal energy at 298.15 K (Hartree): -388.296667
Enthalpy at 298.15 K (Hartree): -388.295723
Free energy at 298.15 K (Hartree): -388.340416
Heat capacity at 298.15 K (cal/mol K): 36.366
Atomization energy at 0 K (kcal/mol): -2173.4232296571
Atomization energy at 298.15 K (kcal/mol): -2187.9142949941
Atomization enthalpy at 298.15 K (kcal/mol): -2200.955187032
Atomization free energy at 298.15 K (kcal/mol): -2018.9286313301