Molecule SMILES: COC1CC2N=COC12
Rotational constants A, B, C (GHz): 3.26144, 1.35428, 1.18838
Dipole moment mu (Debye): 2.1665
Isotropic polarizability alpha (Bohr^3): 71.63
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1094.291
Zero-point vibrational energy (Hartree): 0.148602
Internal energy at 0 K (Hartree): -439.070262
Internal energy at 298.15 K (Hartree): -439.062335
Enthalpy at 298.15 K (Hartree): -439.061391
Free energy at 298.15 K (Hartree): -439.103818
Heat capacity at 298.15 K (cal/mol K): 29.261
Atomization energy at 0 K (kcal/mol): -1740.8066023861
Atomization energy at 298.15 K (kcal/mol): -1751.830052989
Atomization enthalpy at 298.15 K (kcal/mol): -1761.905965002
Atomization free energy at 298.15 K (kcal/mol): -1618.729746508