Molecule SMILES: C1C2CN1C1=C2ON=N1
Rotational constants A, B, C (GHz): 2.84907, 1.63078, 1.21828
Dipole moment mu (Debye): 3.2781
Isotropic polarizability alpha (Bohr^3): 75.59
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0709
HOMO-LUMO gap (Hartree): 0.1617
Electronic spatial extent r2 (Bohr^2): 983.0761
Zero-point vibrational energy (Hartree): 0.102136
Internal energy at 0 K (Hartree): -432.802742
Internal energy at 298.15 K (Hartree): -432.795875
Enthalpy at 298.15 K (Hartree): -432.79493
Free energy at 298.15 K (Hartree): -432.834426
Heat capacity at 298.15 K (cal/mol K): 26.063
Atomization energy at 0 K (kcal/mol): -1412.7455246951
Atomization energy at 298.15 K (kcal/mol): -1420.8792963531
Atomization enthalpy at 298.15 K (kcal/mol): -1428.582596837
Atomization free energy at 298.15 K (kcal/mol): -1315.875705347