Molecule SMILES: CCNc1coc(=O)[nH]1
Rotational constants A, B, C (GHz): 3.8754, 0.94345, 0.87579
Dipole moment mu (Debye): 5.8043
Isotropic polarizability alpha (Bohr^3): 71.17
HOMO energy (Hartree): -0.2006
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 1358.7562
Zero-point vibrational energy (Hartree): 0.13652
Internal energy at 0 K (Hartree): -455.189879
Internal energy at 298.15 K (Hartree): -455.181152
Enthalpy at 298.15 K (Hartree): -455.180208
Free energy at 298.15 K (Hartree): -455.224189
Heat capacity at 298.15 K (cal/mol K): 31.908
Atomization energy at 0 K (kcal/mol): -1667.2631750951
Atomization energy at 298.15 K (kcal/mol): -1676.895438245
Atomization enthalpy at 298.15 K (kcal/mol): -1686.378354253
Atomization free energy at 298.15 K (kcal/mol): -1552.03683497