Molecule SMILES: CC(=Nc1cnno1)N
Rotational constants A, B, C (GHz): 4.85558, 1.04082, 0.86161
Dipole moment mu (Debye): 6.8891
Isotropic polarizability alpha (Bohr^3): 78.15
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.1821
Electronic spatial extent r2 (Bohr^2): 1262.4782
Zero-point vibrational energy (Hartree): 0.111622
Internal energy at 0 K (Hartree): -450.123714
Internal energy at 298.15 K (Hartree): -450.114926
Enthalpy at 298.15 K (Hartree): -450.113982
Free energy at 298.15 K (Hartree): -450.158587
Heat capacity at 298.15 K (cal/mol K): 30.828
Atomization energy at 0 K (kcal/mol): -1465.211552185
Atomization energy at 298.15 K (kcal/mol): -1473.027804289
Atomization enthalpy at 298.15 K (kcal/mol): -1481.324728287
Atomization free energy at 298.15 K (kcal/mol): -1363.349271233