Molecule SMILES: NC1=NNC=C1C1CN1
Rotational constants A, B, C (GHz): 3.01076, 1.35569, 0.98598
Dipole moment mu (Debye): 1.8032
Isotropic polarizability alpha (Bohr^3): 74.59
HOMO energy (Hartree): -0.204
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1166.3001
Zero-point vibrational energy (Hartree): 0.139131
Internal energy at 0 K (Hartree): -414.175478
Internal energy at 298.15 K (Hartree): -414.167273
Enthalpy at 298.15 K (Hartree): -414.166329
Free energy at 298.15 K (Hartree): -414.20905
Heat capacity at 298.15 K (cal/mol K): 30.776
Atomization energy at 0 K (kcal/mol): -1634.02716091
Atomization energy at 298.15 K (kcal/mol): -1643.986983758
Atomization enthalpy at 298.15 K (kcal/mol): -1653.469899766
Atomization free energy at 298.15 K (kcal/mol): -1518.233552649