Molecule SMILES: CN=C1C2(CC2)N=CN1
Rotational constants A, B, C (GHz): 2.59406, 1.61289, 1.08593
Dipole moment mu (Debye): 2.767
Isotropic polarizability alpha (Bohr^3): 82.09
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 1128.2451
Zero-point vibrational energy (Hartree): 0.148119
Internal energy at 0 K (Hartree): -398.141898
Internal energy at 298.15 K (Hartree): -398.133237
Enthalpy at 298.15 K (Hartree): -398.132292
Free energy at 298.15 K (Hartree): -398.1757
Heat capacity at 298.15 K (cal/mol K): 31.794
Atomization energy at 0 K (kcal/mol): -1761.559580034
Atomization energy at 298.15 K (kcal/mol): -1772.122439031
Atomization enthalpy at 298.15 K (kcal/mol): -1782.197723535
Atomization free energy at 298.15 K (kcal/mol): -1639.532924876