Molecule SMILES: CCNc1nc(no1)O
Rotational constants A, B, C (GHz): 6.56644, 0.81122, 0.73299
Dipole moment mu (Debye): 4.8418
Isotropic polarizability alpha (Bohr^3): 68.94
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1507.1684
Zero-point vibrational energy (Hartree): 0.124819
Internal energy at 0 K (Hartree): -471.216739
Internal energy at 298.15 K (Hartree): -471.208082
Enthalpy at 298.15 K (Hartree): -471.207138
Free energy at 298.15 K (Hartree): -471.250903
Heat capacity at 298.15 K (cal/mol K): 31.005
Atomization energy at 0 K (kcal/mol): -1535.5138954911
Atomization energy at 298.15 K (kcal/mol): -1544.300904018
Atomization enthalpy at 298.15 K (kcal/mol): -1553.190824021
Atomization free energy at 298.15 K (kcal/mol): -1426.573313019