Molecule SMILES: CN=CNc1ccon1
Rotational constants A, B, C (GHz): 4.99683, 0.90183, 0.76758
Dipole moment mu (Debye): 2.2862
Isotropic polarizability alpha (Bohr^3): 77.52
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1431.3346
Zero-point vibrational energy (Hartree): 0.125091
Internal energy at 0 K (Hartree): -434.061224
Internal energy at 298.15 K (Hartree): -434.052995
Enthalpy at 298.15 K (Hartree): -434.052051
Free energy at 298.15 K (Hartree): -434.094665
Heat capacity at 298.15 K (cal/mol K): 29.776
Atomization energy at 0 K (kcal/mol): -1574.602686119
Atomization energy at 298.15 K (kcal/mol): -1583.658896007
Atomization enthalpy at 298.15 K (kcal/mol): -1592.54881601
Atomization free energy at 298.15 K (kcal/mol): -1465.464438312