Molecule SMILES: COC1OC(C)CC=C1
Rotational constants A, B, C (GHz): 2.55015, 1.31508, 0.91574
Dipole moment mu (Debye): 1.4951
Isotropic polarizability alpha (Bohr^3): 81.57
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1323.4687
Zero-point vibrational energy (Hartree): 0.181821
Internal energy at 0 K (Hartree): -424.232662
Internal energy at 298.15 K (Hartree): -424.223392
Enthalpy at 298.15 K (Hartree): -424.222448
Free energy at 298.15 K (Hartree): -424.266736
Heat capacity at 298.15 K (cal/mol K): 34.602
Atomization energy at 0 K (kcal/mol): -1990.9756154161
Atomization energy at 298.15 K (kcal/mol): -2003.822607173
Atomization enthalpy at 298.15 K (kcal/mol): -2015.677507201
Atomization free energy at 298.15 K (kcal/mol): -1849.475473461