Molecule SMILES: COC1C(O)C1C1CC1
Rotational constants A, B, C (GHz): 2.94758, 1.07771, 1.00651
Dipole moment mu (Debye): 1.3699
Isotropic polarizability alpha (Bohr^3): 79.19
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 1318.2359
Zero-point vibrational energy (Hartree): 0.181154
Internal energy at 0 K (Hartree): -424.171212
Internal energy at 298.15 K (Hartree): -424.161524
Enthalpy at 298.15 K (Hartree): -424.16058
Free energy at 298.15 K (Hartree): -424.206297
Heat capacity at 298.15 K (cal/mol K): 35.723
Atomization energy at 0 K (kcal/mol): -1952.4151873661
Atomization energy at 298.15 K (kcal/mol): -1964.9998803611
Atomization enthalpy at 298.15 K (kcal/mol): -1976.854780389
Atomization free energy at 298.15 K (kcal/mol): -1811.54945701