Molecule SMILES: c12c(onc1onn2)N
Rotational constants A, B, C (GHz): 3.54088, 1.68142, 1.14047
Dipole moment mu (Debye): 6.2194
Isotropic polarizability alpha (Bohr^3): 62.94
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0691
HOMO-LUMO gap (Hartree): 0.1729
Electronic spatial extent r2 (Bohr^2): 935.6142
Zero-point vibrational energy (Hartree): 0.065586
Internal energy at 0 K (Hartree): -484.795795
Internal energy at 298.15 K (Hartree): -484.788759
Enthalpy at 298.15 K (Hartree): -484.787815
Free energy at 298.15 K (Hartree): -484.827124
Heat capacity at 298.15 K (cal/mol K): 26.015
Atomization energy at 0 K (kcal/mol): -1123.448815479
Atomization energy at 298.15 K (kcal/mol): -1128.809624866
Atomization enthalpy at 298.15 K (kcal/mol): -1134.734564844
Atomization free energy at 298.15 K (kcal/mol): -1045.848542503