Molecule SMILES: C1NC11C2NC1C=C2
Rotational constants A, B, C (GHz): 4.09225, 2.1247, 1.92425
Dipole moment mu (Debye): 1.457
Isotropic polarizability alpha (Bohr^3): 68.53
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 752.9655
Zero-point vibrational energy (Hartree): 0.133124
Internal energy at 0 K (Hartree): -342.693726
Internal energy at 298.15 K (Hartree): -342.687714
Enthalpy at 298.15 K (Hartree): -342.68677
Free energy at 298.15 K (Hartree): -342.723463
Heat capacity at 298.15 K (cal/mol K): 24.966
Atomization energy at 0 K (kcal/mol): -1533.122458692
Atomization energy at 298.15 K (kcal/mol): -1543.5704835421
Atomization enthalpy at 298.15 K (kcal/mol): -1552.461031054
Atomization free energy at 298.15 K (kcal/mol): -1424.665685659