Molecule SMILES: N1C2C=CC3NC3C12
Rotational constants A, B, C (GHz): 3.36885, 2.67596, 1.81951
Dipole moment mu (Debye): 2.8259
Isotropic polarizability alpha (Bohr^3): 68.76
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 742.5639
Zero-point vibrational energy (Hartree): 0.134713
Internal energy at 0 K (Hartree): -342.743509
Internal energy at 298.15 K (Hartree): -342.737648
Enthalpy at 298.15 K (Hartree): -342.736704
Free energy at 298.15 K (Hartree): -342.773141
Heat capacity at 298.15 K (cal/mol K): 24.312
Atomization energy at 0 K (kcal/mol): -1564.361739239
Atomization energy at 298.15 K (kcal/mol): -1574.904517948
Atomization enthalpy at 298.15 K (kcal/mol): -1583.79506546
Atomization free energy at 298.15 K (kcal/mol): -1455.839077761