Molecule SMILES: CCNC(=O)N(C)CC
Rotational constants A, B, C (GHz): 3.31541, 0.83057, 0.72429
Dipole moment mu (Debye): 3.5416
Isotropic polarizability alpha (Bohr^3): 85.21
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.2945
Electronic spatial extent r2 (Bohr^2): 1692.3244
Zero-point vibrational energy (Hartree): 0.204184
Internal energy at 0 K (Hartree): -421.650182
Internal energy at 298.15 K (Hartree): -421.638546
Enthalpy at 298.15 K (Hartree): -421.637602
Free energy at 298.15 K (Hartree): -421.688783
Heat capacity at 298.15 K (cal/mol K): 39.988
Atomization energy at 0 K (kcal/mol): -2091.755443343
Atomization energy at 298.15 K (kcal/mol): -2104.894226785
Atomization enthalpy at 298.15 K (kcal/mol): -2117.935118823
Atomization free energy at 298.15 K (kcal/mol): -1939.364882693