Molecule SMILES: C1C=CC2C3NC3CN12
Rotational constants A, B, C (GHz): 3.10775, 1.7851, 1.45965
Dipole moment mu (Debye): 1.6424
Isotropic polarizability alpha (Bohr^3): 79.36
HOMO energy (Hartree): -0.1961
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 948.4135
Zero-point vibrational energy (Hartree): 0.163145
Internal energy at 0 K (Hartree): -382.047328
Internal energy at 298.15 K (Hartree): -382.040521
Enthalpy at 298.15 K (Hartree): -382.039577
Free energy at 298.15 K (Hartree): -382.078468
Heat capacity at 298.15 K (cal/mol K): 28.008
Atomization energy at 0 K (kcal/mol): -1850.820225248
Atomization energy at 298.15 K (kcal/mol): -1863.4356661841
Atomization enthalpy at 298.15 K (kcal/mol): -1874.104574202
Atomization free energy at 298.15 K (kcal/mol): -1720.7457671651