Molecule SMILES: COC1CC=C(C)CO1
Rotational constants A, B, C (GHz): 4.10031, 0.98874, 0.83413
Dipole moment mu (Debye): 1.6223
Isotropic polarizability alpha (Bohr^3): 82.34
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1431.8773
Zero-point vibrational energy (Hartree): 0.181874
Internal energy at 0 K (Hartree): -424.236013
Internal energy at 298.15 K (Hartree): -424.226644
Enthalpy at 298.15 K (Hartree): -424.2257
Free energy at 298.15 K (Hartree): -424.270115
Heat capacity at 298.15 K (cal/mol K): 34.691
Atomization energy at 0 K (kcal/mol): -1993.0783980751
Atomization energy at 298.15 K (kcal/mol): -2005.8632664411
Atomization enthalpy at 298.15 K (kcal/mol): -2017.718166469
Atomization free energy at 298.15 K (kcal/mol): -1851.595826372