Molecule SMILES: O=C1C=CN2CCN=C12
Rotational constants A, B, C (GHz): 3.33755, 1.6482, 1.12177
Dipole moment mu (Debye): 5.9876
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): -0.0796
HOMO-LUMO gap (Hartree): 0.1407
Electronic spatial extent r2 (Bohr^2): 1018.8769
Zero-point vibrational energy (Hartree): 0.11529
Internal energy at 0 K (Hartree): -416.840311
Internal energy at 298.15 K (Hartree): -416.833326
Enthalpy at 298.15 K (Hartree): -416.832382
Free energy at 298.15 K (Hartree): -416.872077
Heat capacity at 298.15 K (cal/mol K): 26.181
Atomization energy at 0 K (kcal/mol): -1584.92458166
Atomization energy at 298.15 K (kcal/mol): -1593.8734875091
Atomization enthalpy at 298.15 K (kcal/mol): -1602.170411507
Atomization free energy at 298.15 K (kcal/mol): -1481.728844083