Molecule SMILES: c1cnc2c(n1)non2
Rotational constants A, B, C (GHz): 4.05533, 1.83126, 1.26158
Dipole moment mu (Debye): 3.9292
Isotropic polarizability alpha (Bohr^3): 65.35
HOMO energy (Hartree): -0.282
LUMO energy (Hartree): -0.1265
HOMO-LUMO gap (Hartree): 0.1555
Electronic spatial extent r2 (Bohr^2): 862.8083
Zero-point vibrational energy (Hartree): 0.069142
Internal energy at 0 K (Hartree): -447.694069
Internal energy at 298.15 K (Hartree): -447.688664
Enthalpy at 298.15 K (Hartree): -447.68772
Free energy at 298.15 K (Hartree): -447.723911
Heat capacity at 298.15 K (cal/mol K): 21.003
Atomization energy at 0 K (kcal/mol): -1196.290687708
Atomization energy at 298.15 K (kcal/mol): -1202.675591783
Atomization enthalpy at 298.15 K (kcal/mol): -1208.600531761
Atomization free energy at 298.15 K (kcal/mol): -1118.013332521