Molecule SMILES: CCNc1n[nH]c(=O)o1
Rotational constants A, B, C (GHz): 6.34642, 0.81479, 0.73035
Dipole moment mu (Debye): 4.1976
Isotropic polarizability alpha (Bohr^3): 68.54
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): 0.0386
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1506.9594
Zero-point vibrational energy (Hartree): 0.124735
Internal energy at 0 K (Hartree): -471.2477
Internal energy at 298.15 K (Hartree): -471.238845
Enthalpy at 298.15 K (Hartree): -471.237901
Free energy at 298.15 K (Hartree): -471.282084
Heat capacity at 298.15 K (cal/mol K): 31.187
Atomization energy at 0 K (kcal/mol): -1554.94220164
Atomization energy at 298.15 K (kcal/mol): -1563.604963385
Atomization enthalpy at 298.15 K (kcal/mol): -1572.4948833881
Atomization free energy at 298.15 K (kcal/mol): -1446.139671148