Molecule SMILES: NC1=C2CCN2C(=N)O1
Rotational constants A, B, C (GHz): 2.2149, 1.97808, 1.07788
Dipole moment mu (Debye): 3.1574
Isotropic polarizability alpha (Bohr^3): 74.7
HOMO energy (Hartree): -0.1866
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1076.5544
Zero-point vibrational energy (Hartree): 0.126054
Internal energy at 0 K (Hartree): -434.046983
Internal energy at 298.15 K (Hartree): -434.039172
Enthalpy at 298.15 K (Hartree): -434.038228
Free energy at 298.15 K (Hartree): -434.079304
Heat capacity at 298.15 K (cal/mol K): 29.673
Atomization energy at 0 K (kcal/mol): -1565.66633045
Atomization energy at 298.15 K (kcal/mol): -1574.9848391
Atomization enthalpy at 298.15 K (kcal/mol): -1583.874759103
Atomization free energy at 298.15 K (kcal/mol): -1455.825272563