Molecule SMILES: CC1=CC2N=CN3C2C13
Rotational constants A, B, C (GHz): 3.20607, 1.73651, 1.54168
Dipole moment mu (Debye): 2.2517
Isotropic polarizability alpha (Bohr^3): 76.4
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 921.2557
Zero-point vibrational energy (Hartree): 0.138233
Internal energy at 0 K (Hartree): -380.856146
Internal energy at 298.15 K (Hartree): -380.849303
Enthalpy at 298.15 K (Hartree): -380.848359
Free energy at 298.15 K (Hartree): -380.887091
Heat capacity at 298.15 K (cal/mol K): 27.586
Atomization energy at 0 K (kcal/mol): -1731.1944195241
Atomization energy at 298.15 K (kcal/mol): -1742.0101646481
Atomization enthalpy at 298.15 K (kcal/mol): -1751.493080656
Atomization free energy at 298.15 K (kcal/mol): -1614.368558958