Molecule SMILES: C1OC11CCN=COC1
Rotational constants A, B, C (GHz): 2.94631, 1.51162, 1.15691
Dipole moment mu (Debye): 2.9299
Isotropic polarizability alpha (Bohr^3): 72.87
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1070.8149
Zero-point vibrational energy (Hartree): 0.148874
Internal energy at 0 K (Hartree): -439.064124
Internal energy at 298.15 K (Hartree): -439.056244
Enthalpy at 298.15 K (Hartree): -439.0553
Free energy at 298.15 K (Hartree): -439.096999
Heat capacity at 298.15 K (cal/mol K): 29.79
Atomization energy at 0 K (kcal/mol): -1736.954952144
Atomization energy at 298.15 K (kcal/mol): -1748.0078956701
Atomization enthalpy at 298.15 K (kcal/mol): -1758.083807683
Atomization free energy at 298.15 K (kcal/mol): -1614.4507626371