Molecule SMILES: CN=CNc1[nH]ncn1
Rotational constants A, B, C (GHz): 4.75457, 0.99148, 0.82458
Dipole moment mu (Debye): 4.3098
Isotropic polarizability alpha (Bohr^3): 76.97
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1349.2854
Zero-point vibrational energy (Hartree): 0.127083
Internal energy at 0 K (Hartree): -430.281642
Internal energy at 298.15 K (Hartree): -430.273576
Enthalpy at 298.15 K (Hartree): -430.272632
Free energy at 298.15 K (Hartree): -430.314638
Heat capacity at 298.15 K (cal/mol K): 29.264
Atomization energy at 0 K (kcal/mol): -1552.041855042
Atomization energy at 298.15 K (kcal/mol): -1561.199721388
Atomization enthalpy at 298.15 K (kcal/mol): -1570.089641391
Atomization free energy at 298.15 K (kcal/mol): -1442.264175564