Molecule SMILES: C1CC1Nc2nnon2
Rotational constants A, B, C (GHz): 5.62154, 0.95564, 0.85147
Dipole moment mu (Debye): 3.9931
Isotropic polarizability alpha (Bohr^3): 67.87
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.057
HOMO-LUMO gap (Hartree): 0.1921
Electronic spatial extent r2 (Bohr^2): 1297.3269
Zero-point vibrational energy (Hartree): 0.112953
Internal energy at 0 K (Hartree): -450.050648
Internal energy at 298.15 K (Hartree): -450.043032
Enthalpy at 298.15 K (Hartree): -450.042088
Free energy at 298.15 K (Hartree): -450.083804
Heat capacity at 298.15 K (cal/mol K): 27.791
Atomization energy at 0 K (kcal/mol): -1419.361979591
Atomization energy at 298.15 K (kcal/mol): -1427.913672243
Atomization enthalpy at 298.15 K (kcal/mol): -1436.210596241
Atomization free energy at 298.15 K (kcal/mol): -1316.422265686