Molecule SMILES: CC1C=CN2N=NC=C12
Rotational constants A, B, C (GHz): 3.36681, 1.64798, 1.17488
Dipole moment mu (Debye): 5.1725
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1013.8012
Zero-point vibrational energy (Hartree): 0.127093
Internal energy at 0 K (Hartree): -396.935509
Internal energy at 298.15 K (Hartree): -396.928591
Enthalpy at 298.15 K (Hartree): -396.927647
Free energy at 298.15 K (Hartree): -396.966834
Heat capacity at 298.15 K (cal/mol K): 26.893
Atomization energy at 0 K (kcal/mol): -1632.391244947
Atomization energy at 298.15 K (kcal/mol): -1642.270746643
Atomization enthalpy at 298.15 K (kcal/mol): -1651.160666646
Atomization free energy at 298.15 K (kcal/mol): -1522.1812117681