Molecule SMILES: CCNc1[nH]c(=O)on1
Rotational constants A, B, C (GHz): 6.58212, 0.79841, 0.72001
Dipole moment mu (Debye): 6.6684
Isotropic polarizability alpha (Bohr^3): 68.42
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 1522.5411
Zero-point vibrational energy (Hartree): 0.124629
Internal energy at 0 K (Hartree): -471.228132
Internal energy at 298.15 K (Hartree): -471.219489
Enthalpy at 298.15 K (Hartree): -471.218544
Free energy at 298.15 K (Hartree): -471.262092
Heat capacity at 298.15 K (cal/mol K): 31.039
Atomization energy at 0 K (kcal/mol): -1542.6631055281
Atomization energy at 298.15 K (kcal/mol): -1551.458899181
Atomization enthalpy at 298.15 K (kcal/mol): -1560.348191675
Atomization free energy at 298.15 K (kcal/mol): -1433.59451122