Molecule SMILES: N=CN1C=CCOC1=N
Rotational constants A, B, C (GHz): 2.74306, 1.59717, 1.02373
Dipole moment mu (Debye): 1.9262
Isotropic polarizability alpha (Bohr^3): 77.3
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1109.6908
Zero-point vibrational energy (Hartree): 0.126458
Internal energy at 0 K (Hartree): -434.088554
Internal energy at 298.15 K (Hartree): -434.080701
Enthalpy at 298.15 K (Hartree): -434.079757
Free energy at 298.15 K (Hartree): -434.12146
Heat capacity at 298.15 K (cal/mol K): 29.132
Atomization energy at 0 K (kcal/mol): -1591.752507089
Atomization energy at 298.15 K (kcal/mol): -1601.044660361
Atomization enthalpy at 298.15 K (kcal/mol): -1609.934580364
Atomization free energy at 298.15 K (kcal/mol): -1482.278541967