Molecule SMILES: CCN(CC)C(=O)NC
Rotational constants A, B, C (GHz): 1.92555, 1.25843, 0.8509
Dipole moment mu (Debye): 3.6929
Isotropic polarizability alpha (Bohr^3): 84.64
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0646
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 1478.4078
Zero-point vibrational energy (Hartree): 0.204109
Internal energy at 0 K (Hartree): -421.649068
Internal energy at 298.15 K (Hartree): -421.63737
Enthalpy at 298.15 K (Hartree): -421.636426
Free energy at 298.15 K (Hartree): -421.687568
Heat capacity at 298.15 K (cal/mol K): 40.2
Atomization energy at 0 K (kcal/mol): -2091.056398317
Atomization energy at 298.15 K (kcal/mol): -2104.156276201
Atomization enthalpy at 298.15 K (kcal/mol): -2117.197168239
Atomization free energy at 298.15 K (kcal/mol): -1938.602459258