Molecule SMILES: C1C2NC1C1=C2ON=N1
Rotational constants A, B, C (GHz): 2.86837, 1.56367, 1.18945
Dipole moment mu (Debye): 2.8944
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): -0.0641
HOMO-LUMO gap (Hartree): 0.1602
Electronic spatial extent r2 (Bohr^2): 999.8993
Zero-point vibrational energy (Hartree): 0.102818
Internal energy at 0 K (Hartree): -432.821003
Internal energy at 298.15 K (Hartree): -432.814102
Enthalpy at 298.15 K (Hartree): -432.813158
Free energy at 298.15 K (Hartree): -432.852734
Heat capacity at 298.15 K (cal/mol K): 26.122
Atomization energy at 0 K (kcal/mol): -1424.2044665441
Atomization energy at 298.15 K (kcal/mol): -1432.316902896
Atomization enthalpy at 298.15 K (kcal/mol): -1440.020830889
Atomization free energy at 298.15 K (kcal/mol): -1327.364140119