Molecule SMILES: CNC1C=CCOC1=N
Rotational constants A, B, C (GHz): 2.30491, 1.57779, 1.18545
Dipole moment mu (Debye): 3.1891
Isotropic polarizability alpha (Bohr^3): 79.03
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1122.8755
Zero-point vibrational energy (Hartree): 0.160669
Internal energy at 0 K (Hartree): -419.203843
Internal energy at 298.15 K (Hartree): -419.195106
Enthalpy at 298.15 K (Hartree): -419.194162
Free energy at 298.15 K (Hartree): -419.237593
Heat capacity at 298.15 K (cal/mol K): 32.393
Atomization energy at 0 K (kcal/mol): -1812.35894362
Atomization energy at 298.15 K (kcal/mol): -1823.7626646771
Atomization enthalpy at 298.15 K (kcal/mol): -1834.431572695
Atomization free energy at 298.15 K (kcal/mol): -1683.666260355