Molecule SMILES: CCN=C1ON=NC=C1
Rotational constants A, B, C (GHz): 4.12183, 1.07763, 0.91744
Dipole moment mu (Debye): 2.0196
Isotropic polarizability alpha (Bohr^3): 79.34
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0967
HOMO-LUMO gap (Hartree): 0.1532
Electronic spatial extent r2 (Bohr^2): 1265.3734
Zero-point vibrational energy (Hartree): 0.12292
Internal energy at 0 K (Hartree): -434.020361
Internal energy at 298.15 K (Hartree): -434.011895
Enthalpy at 298.15 K (Hartree): -434.010951
Free energy at 298.15 K (Hartree): -434.05438
Heat capacity at 298.15 K (cal/mol K): 30.37
Atomization energy at 0 K (kcal/mol): -1548.960785852
Atomization energy at 298.15 K (kcal/mol): -1557.868276107
Atomization enthalpy at 298.15 K (kcal/mol): -1566.75819611
Atomization free energy at 298.15 K (kcal/mol): -1440.185238247