Molecule SMILES: ON=C1C2C3C1N=CN23
Rotational constants A, B, C (GHz): 3.79912, 1.50962, 1.30045
Dipole moment mu (Debye): 1.6104
Isotropic polarizability alpha (Bohr^3): 68.96
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 941.7523
Zero-point vibrational energy (Hartree): 0.102025
Internal energy at 0 K (Hartree): -432.764303
Internal energy at 298.15 K (Hartree): -432.757704
Enthalpy at 298.15 K (Hartree): -432.75676
Free energy at 298.15 K (Hartree): -432.795285
Heat capacity at 298.15 K (cal/mol K): 26.038
Atomization energy at 0 K (kcal/mol): -1388.624706244
Atomization energy at 298.15 K (kcal/mol): -1396.926650314
Atomization enthalpy at 298.15 K (kcal/mol): -1404.630578307
Atomization free energy at 298.15 K (kcal/mol): -1291.314375578