Molecule SMILES: COC1CC(C)C(C)=C1
Rotational constants A, B, C (GHz): 2.9245, 1.03364, 0.82621
Dipole moment mu (Debye): 1.2111
Isotropic polarizability alpha (Bohr^3): 89.88
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1496.4967
Zero-point vibrational energy (Hartree): 0.204556
Internal energy at 0 K (Hartree): -388.305529
Internal energy at 298.15 K (Hartree): -388.295395
Enthalpy at 298.15 K (Hartree): -388.294451
Free energy at 298.15 K (Hartree): -388.340795
Heat capacity at 298.15 K (cal/mol K): 37.405
Atomization energy at 0 K (kcal/mol): -2173.033546568
Atomization energy at 298.15 K (kcal/mol): -2187.1161035461
Atomization enthalpy at 298.15 K (kcal/mol): -2200.156995584
Atomization free energy at 298.15 K (kcal/mol): -2019.166457241