Molecule SMILES: CC1NC11C2NC1C=C2
Rotational constants A, B, C (GHz): 3.51772, 1.37728, 1.28209
Dipole moment mu (Debye): 1.2795
Isotropic polarizability alpha (Bohr^3): 79.87
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1066.9529
Zero-point vibrational energy (Hartree): 0.160858
Internal energy at 0 K (Hartree): -381.988652
Internal energy at 298.15 K (Hartree): -381.981067
Enthalpy at 298.15 K (Hartree): -381.980123
Free energy at 298.15 K (Hartree): -382.020424
Heat capacity at 298.15 K (cal/mol K): 30.655
Atomization energy at 0 K (kcal/mol): -1814.000507164
Atomization energy at 298.15 K (kcal/mol): -1826.127746098
Atomization enthalpy at 298.15 K (kcal/mol): -1836.796654116
Atomization free energy at 298.15 K (kcal/mol): -1684.322634769