Molecule SMILES: C1C=CC2C3C1N=CN23
Rotational constants A, B, C (GHz): 2.73956, 2.22408, 1.72527
Dipole moment mu (Debye): 2.0313
Isotropic polarizability alpha (Bohr^3): 75.26
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 841.7891
Zero-point vibrational energy (Hartree): 0.140249
Internal energy at 0 K (Hartree): -380.865148
Internal energy at 298.15 K (Hartree): -380.859001
Enthalpy at 298.15 K (Hartree): -380.858057
Free energy at 298.15 K (Hartree): -380.895286
Heat capacity at 298.15 K (cal/mol K): 25.871
Atomization energy at 0 K (kcal/mol): -1736.843255542
Atomization energy at 298.15 K (kcal/mol): -1748.0957469301
Atomization enthalpy at 298.15 K (kcal/mol): -1757.578662938
Atomization free energy at 298.15 K (kcal/mol): -1619.5109952131