Molecule SMILES: CCNc1[nH]c(=O)[nH]n1
Rotational constants A, B, C (GHz): 6.45952, 0.79478, 0.71523
Dipole moment mu (Debye): 4.3491
Isotropic polarizability alpha (Bohr^3): 71.93
HOMO energy (Hartree): -0.2008
LUMO energy (Hartree): 0.048
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 1545.087
Zero-point vibrational energy (Hartree): 0.137252
Internal energy at 0 K (Hartree): -451.370514
Internal energy at 298.15 K (Hartree): -451.361429
Enthalpy at 298.15 K (Hartree): -451.360485
Free energy at 298.15 K (Hartree): -451.404945
Heat capacity at 298.15 K (cal/mol K): 32.476
Atomization energy at 0 K (kcal/mol): -1619.738153471
Atomization energy at 298.15 K (kcal/mol): -1629.14514089
Atomization enthalpy at 298.15 K (kcal/mol): -1638.628056898
Atomization free energy at 298.15 K (kcal/mol): -1504.227551769