Molecule SMILES: n1nnon1
Rotational constants A, B, C (GHz): 11.4029, 10.6093, 5.4959
Dipole moment mu (Debye): 0.6581
Isotropic polarizability alpha (Bohr^3): 25.66
HOMO energy (Hartree): -0.3671
LUMO energy (Hartree): -0.1073
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 226.0123
Zero-point vibrational energy (Hartree): 0.020349
Internal energy at 0 K (Hartree): -294.081616
Internal energy at 298.15 K (Hartree): -294.078226
Enthalpy at 298.15 K (Hartree): -294.077281
Free energy at 298.15 K (Hartree): -294.10766
Heat capacity at 298.15 K (cal/mol K): 10.401
Atomization energy at 0 K (kcal/mol): -427.705741837
Atomization energy at 298.15 K (kcal/mol): -430.021250047
Atomization enthalpy at 298.15 K (kcal/mol): -432.390096522
Atomization free energy at 298.15 K (kcal/mol): -396.92454286