Molecule SMILES: c1nnon1
Rotational constants A, B, C (GHz): 10.97997, 10.24035, 5.29863
Dipole moment mu (Debye): 1.9641
Isotropic polarizability alpha (Bohr^3): 28.86
HOMO energy (Hartree): -0.3379
LUMO energy (Hartree): -0.0815
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 240.038
Zero-point vibrational energy (Hartree): 0.033459
Internal energy at 0 K (Hartree): -278.059333
Internal energy at 298.15 K (Hartree): -278.055942
Enthalpy at 298.15 K (Hartree): -278.054997
Free energy at 298.15 K (Hartree): -278.0854
Heat capacity at 298.15 K (cal/mol K): 10.694
Atomization energy at 0 K (kcal/mol): -562.327130134
Atomization energy at 298.15 K (kcal/mol): -565.531191088
Atomization enthalpy at 298.15 K (kcal/mol): -568.493033568
Atomization free energy at 298.15 K (kcal/mol): -525.182989897