Molecule SMILES: COC1CC(C)CC=C1
Rotational constants A, B, C (GHz): 3.07099, 1.03972, 0.82134
Dipole moment mu (Debye): 1.0467
Isotropic polarizability alpha (Bohr^3): 88.84
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 1481.6255
Zero-point vibrational energy (Hartree): 0.205893
Internal energy at 0 K (Hartree): -388.303283
Internal energy at 298.15 K (Hartree): -388.293718
Enthalpy at 298.15 K (Hartree): -388.292774
Free energy at 298.15 K (Hartree): -388.337675
Heat capacity at 298.15 K (cal/mol K): 36.15
Atomization energy at 0 K (kcal/mol): -2171.6241613541
Atomization energy at 298.15 K (kcal/mol): -2186.0637709531
Atomization enthalpy at 298.15 K (kcal/mol): -2199.104662991
Atomization free energy at 298.15 K (kcal/mol): -2017.2086291611