Molecule SMILES: c1(noc2n1nnn2)N
Rotational constants A, B, C (GHz): 3.598, 1.83126, 1.21461
Dipole moment mu (Debye): 5.6933
Isotropic polarizability alpha (Bohr^3): 57.57
HOMO energy (Hartree): -0.2726
LUMO energy (Hartree): -0.0515
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 889.7094
Zero-point vibrational energy (Hartree): 0.067783
Internal energy at 0 K (Hartree): -480.974518
Internal energy at 298.15 K (Hartree): -480.968191
Enthalpy at 298.15 K (Hartree): -480.967246
Free energy at 298.15 K (Hartree): -481.0052
Heat capacity at 298.15 K (cal/mol K): 23.845
Atomization energy at 0 K (kcal/mol): -1074.723996647
Atomization energy at 298.15 K (kcal/mol): -1080.529082406
Atomization enthalpy at 298.15 K (kcal/mol): -1086.453394875
Atomization free energy at 298.15 K (kcal/mol): -996.357535182