Molecule SMILES: CC1=CC(=N)ON=C1N
Rotational constants A, B, C (GHz): 3.03216, 1.42486, 0.97656
Dipole moment mu (Debye): 4.8242
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): -0.058
HOMO-LUMO gap (Hartree): 0.1589
Electronic spatial extent r2 (Bohr^2): 1160
Zero-point vibrational energy (Hartree): 0.124733
Internal energy at 0 K (Hartree): -434.061176
Internal energy at 298.15 K (Hartree): -434.052964
Enthalpy at 298.15 K (Hartree): -434.05202
Free energy at 298.15 K (Hartree): -434.093775
Heat capacity at 298.15 K (cal/mol K): 31.405
Atomization energy at 0 K (kcal/mol): -1574.572565687
Atomization energy at 298.15 K (kcal/mol): -1583.639443228
Atomization enthalpy at 298.15 K (kcal/mol): -1592.5293632311
Atomization free energy at 298.15 K (kcal/mol): -1464.905955302