Molecule SMILES: OCC1C=CCOC1=N
Rotational constants A, B, C (GHz): 2.96153, 1.36213, 0.96843
Dipole moment mu (Debye): 4.3832
Isotropic polarizability alpha (Bohr^3): 75.72
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 1188.9824
Zero-point vibrational energy (Hartree): 0.148837
Internal energy at 0 K (Hartree): -439.098867
Internal energy at 298.15 K (Hartree): -439.090478
Enthalpy at 298.15 K (Hartree): -439.089534
Free energy at 298.15 K (Hartree): -439.134044
Heat capacity at 298.15 K (cal/mol K): 30.929
Atomization energy at 0 K (kcal/mol): -1758.7564973311
Atomization energy at 298.15 K (kcal/mol): -1769.4900387761
Atomization enthalpy at 298.15 K (kcal/mol): -1779.565950789
Atomization free energy at 298.15 K (kcal/mol): -1637.6968335421