Molecule SMILES: CN=CNc1cnoc1
Rotational constants A, B, C (GHz): 4.78818, 0.91226, 0.76991
Dipole moment mu (Debye): 4.6031
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.2146
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 1425.7655
Zero-point vibrational energy (Hartree): 0.124776
Internal energy at 0 K (Hartree): -434.053998
Internal energy at 298.15 K (Hartree): -434.045646
Enthalpy at 298.15 K (Hartree): -434.044702
Free energy at 298.15 K (Hartree): -434.087485
Heat capacity at 298.15 K (cal/mol K): 30.092
Atomization energy at 0 K (kcal/mol): -1570.068306085
Atomization energy at 298.15 K (kcal/mol): -1579.047332366
Atomization enthalpy at 298.15 K (kcal/mol): -1587.937252369
Atomization free energy at 298.15 K (kcal/mol): -1460.958923692