Molecule SMILES: C1CC(N1)C1=NON=N1
Rotational constants A, B, C (GHz): 5.05692, 1.05302, 0.9414
Dipole moment mu (Debye): 3.6055
Isotropic polarizability alpha (Bohr^3): 66.5
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0685
HOMO-LUMO gap (Hartree): 0.1789
Electronic spatial extent r2 (Bohr^2): 1204.8189
Zero-point vibrational energy (Hartree): 0.113785
Internal energy at 0 K (Hartree): -450.041757
Internal energy at 298.15 K (Hartree): -450.034452
Enthalpy at 298.15 K (Hartree): -450.033507
Free energy at 298.15 K (Hartree): -450.074952
Heat capacity at 298.15 K (cal/mol K): 26.285
Atomization energy at 0 K (kcal/mol): -1413.782797072
Atomization energy at 298.15 K (kcal/mol): -1422.529645023
Atomization enthalpy at 298.15 K (kcal/mol): -1430.825941512
Atomization free energy at 298.15 K (kcal/mol): -1310.867556018