Molecule SMILES: C1N=CN2C3C4NC3C124
Rotational constants A, B, C (GHz): 4.1587, 1.71759, 1.48032
Dipole moment mu (Debye): 2.8909
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 877.773
Zero-point vibrational energy (Hartree): 0.127042
Internal energy at 0 K (Hartree): -396.796569
Internal energy at 298.15 K (Hartree): -396.790607
Enthalpy at 298.15 K (Hartree): -396.789663
Free energy at 298.15 K (Hartree): -396.826631
Heat capacity at 298.15 K (cal/mol K): 25.017
Atomization energy at 0 K (kcal/mol): -1545.205144487
Atomization energy at 298.15 K (kcal/mol): -1555.6845447871
Atomization enthalpy at 298.15 K (kcal/mol): -1564.57446479
Atomization free energy at 298.15 K (kcal/mol): -1434.202567441