Molecule SMILES: c1cnc-2cnonc12
Rotational constants A, B, C (GHz): 4.07085, 1.72717, 1.21267
Dipole moment mu (Debye): 1.6331
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.1111
HOMO-LUMO gap (Hartree): 0.1475
Electronic spatial extent r2 (Bohr^2): 904.9109
Zero-point vibrational energy (Hartree): 0.079605
Internal energy at 0 K (Hartree): -431.612212
Internal energy at 298.15 K (Hartree): -431.606403
Enthalpy at 298.15 K (Hartree): -431.605459
Free energy at 298.15 K (Hartree): -431.64234
Heat capacity at 298.15 K (cal/mol K): 22.969
Atomization energy at 0 K (kcal/mol): -1293.528854839
Atomization energy at 298.15 K (kcal/mol): -1300.549425531
Atomization enthalpy at 298.15 K (kcal/mol): -1307.067361514
Atomization free energy at 298.15 K (kcal/mol): -1209.053593259