Molecule SMILES: OC1CNC2=C1C=NN2
Rotational constants A, B, C (GHz): 3.08579, 1.57745, 1.1292
Dipole moment mu (Debye): 3.122
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.2061
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 1035.1768
Zero-point vibrational energy (Hartree): 0.128128
Internal energy at 0 K (Hartree): -434.067944
Internal energy at 298.15 K (Hartree): -434.060515
Enthalpy at 298.15 K (Hartree): -434.059571
Free energy at 298.15 K (Hartree): -434.100105
Heat capacity at 298.15 K (cal/mol K): 28.508
Atomization energy at 0 K (kcal/mol): -1578.8195465991
Atomization energy at 298.15 K (kcal/mol): -1588.377763687
Atomization enthalpy at 298.15 K (kcal/mol): -1597.26768369
Atomization free energy at 298.15 K (kcal/mol): -1468.878087272