Molecule SMILES: CC1=CNC(=N)O1
Rotational constants A, B, C (GHz): 6.6808, 2.22439, 1.68627
Dipole moment mu (Debye): 3.5255
Isotropic polarizability alpha (Bohr^3): 57.83
HOMO energy (Hartree): -0.1875
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 712.3352
Zero-point vibrational energy (Hartree): 0.102241
Internal energy at 0 K (Hartree): -340.667287
Internal energy at 298.15 K (Hartree): -340.660561
Enthalpy at 298.15 K (Hartree): -340.659617
Free energy at 298.15 K (Hartree): -340.697882
Heat capacity at 298.15 K (cal/mol K): 24.249
Atomization energy at 0 K (kcal/mol): -1284.04656634
Atomization energy at 298.15 K (kcal/mol): -1291.379636514
Atomization enthalpy at 298.15 K (kcal/mol): -1298.49182352
Atomization free energy at 298.15 K (kcal/mol): -1198.370252534