Molecule SMILES: COC1CN=C(C)O1
Rotational constants A, B, C (GHz): 3.97399, 1.55137, 1.22874
Dipole moment mu (Debye): 2.0626
Isotropic polarizability alpha (Bohr^3): 66.03
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1013.4771
Zero-point vibrational energy (Hartree): 0.141832
Internal energy at 0 K (Hartree): -401.023104
Internal energy at 298.15 K (Hartree): -401.014929
Enthalpy at 298.15 K (Hartree): -401.013985
Free energy at 298.15 K (Hartree): -401.055998
Heat capacity at 298.15 K (cal/mol K): 28.969
Atomization energy at 0 K (kcal/mol): -1615.062583912
Atomization energy at 298.15 K (kcal/mol): -1625.04123203
Atomization enthalpy at 298.15 K (kcal/mol): -1634.524775547
Atomization free energy at 298.15 K (kcal/mol): -1501.697435481