Molecule SMILES: c1c(=O)ncncn1
Rotational constants A, B, C (GHz): 3.74009, 2.40654, 1.69741
Dipole moment mu (Debye): 2.6158
Isotropic polarizability alpha (Bohr^3): 59.27
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0974
HOMO-LUMO gap (Hartree): 0.1592
Electronic spatial extent r2 (Bohr^2): 711.9418
Zero-point vibrational energy (Hartree): 0.073821
Internal energy at 0 K (Hartree): -393.596961
Internal energy at 298.15 K (Hartree): -393.590974
Enthalpy at 298.15 K (Hartree): -393.59003
Free energy at 298.15 K (Hartree): -393.627139
Heat capacity at 298.15 K (cal/mol K): 21.655
Atomization energy at 0 K (kcal/mol): -1187.8067660281
Atomization energy at 298.15 K (kcal/mol): -1193.8264598651
Atomization enthalpy at 298.15 K (kcal/mol): -1199.752027352
Atomization free energy at 298.15 K (kcal/mol): -1112.489998303