Molecule SMILES: OC1C2C1C1=CN=NN21
Rotational constants A, B, C (GHz): 5.20267, 1.23312, 1.13077
Dipole moment mu (Debye): 4.4939
Isotropic polarizability alpha (Bohr^3): 67.94
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 1030.6174
Zero-point vibrational energy (Hartree): 0.10229
Internal energy at 0 K (Hartree): -432.778362
Internal energy at 298.15 K (Hartree): -432.771717
Enthalpy at 298.15 K (Hartree): -432.770773
Free energy at 298.15 K (Hartree): -432.809435
Heat capacity at 298.15 K (cal/mol K): 25.735
Atomization energy at 0 K (kcal/mol): -1397.4468552751
Atomization energy at 298.15 K (kcal/mol): -1405.7199339311
Atomization enthalpy at 298.15 K (kcal/mol): -1413.423861924
Atomization free energy at 298.15 K (kcal/mol): -1300.1936279281