Molecule SMILES: CCN=C1ON=CC=N1
Rotational constants A, B, C (GHz): 4.12331, 1.12078, 0.94392
Dipole moment mu (Debye): 2.7002
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0974
HOMO-LUMO gap (Hartree): 0.1509
Electronic spatial extent r2 (Bohr^2): 1240.5906
Zero-point vibrational energy (Hartree): 0.123786
Internal energy at 0 K (Hartree): -434.031306
Internal energy at 298.15 K (Hartree): -434.023071
Enthalpy at 298.15 K (Hartree): -434.022127
Free energy at 298.15 K (Hartree): -434.065288
Heat capacity at 298.15 K (cal/mol K): 29.572
Atomization energy at 0 K (kcal/mol): -1555.828871857
Atomization energy at 298.15 K (kcal/mol): -1564.881316691
Atomization enthalpy at 298.15 K (kcal/mol): -1573.771236694
Atomization free energy at 298.15 K (kcal/mol): -1447.030106419