Molecule SMILES: CN=COC1CC1(C)O
Rotational constants A, B, C (GHz): 3.46627, 0.79447, 0.75222
Dipole moment mu (Debye): 2.566
Isotropic polarizability alpha (Bohr^3): 80.74
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1613.0795
Zero-point vibrational energy (Hartree): 0.166972
Internal energy at 0 K (Hartree): -440.260624
Internal energy at 298.15 K (Hartree): -440.250201
Enthalpy at 298.15 K (Hartree): -440.249257
Free energy at 298.15 K (Hartree): -440.296649
Heat capacity at 298.15 K (cal/mol K): 37.359
Atomization energy at 0 K (kcal/mol): -1859.9178507301
Atomization energy at 298.15 K (kcal/mol): -1871.152144357
Atomization enthalpy at 298.15 K (kcal/mol): -1882.41404838
Atomization free energy at 298.15 K (kcal/mol): -1726.019352801