Molecule SMILES: CC1CC(C)=C(C)CO1
Rotational constants A, B, C (GHz): 2.62703, 1.26218, 0.8932
Dipole moment mu (Debye): 1.2703
Isotropic polarizability alpha (Bohr^3): 89.91
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 1385.0635
Zero-point vibrational energy (Hartree): 0.204651
Internal energy at 0 K (Hartree): -388.31847
Internal energy at 298.15 K (Hartree): -388.308455
Enthalpy at 298.15 K (Hartree): -388.307511
Free energy at 298.15 K (Hartree): -388.353016
Heat capacity at 298.15 K (cal/mol K): 37.499
Atomization energy at 0 K (kcal/mol): -2181.1541405371
Atomization energy at 298.15 K (kcal/mol): -2195.3113710861
Atomization enthalpy at 298.15 K (kcal/mol): -2208.352263124
Atomization free energy at 298.15 K (kcal/mol): -2026.8352447301