Molecule SMILES: CCNC(=O)CC(C)C
Rotational constants A, B, C (GHz): 4.02295, 0.67391, 0.65162
Dipole moment mu (Debye): 3.2138
Isotropic polarizability alpha (Bohr^3): 87.94
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1901.2439
Zero-point vibrational energy (Hartree): 0.215383
Internal energy at 0 K (Hartree): -405.601869
Internal energy at 298.15 K (Hartree): -405.590353
Enthalpy at 298.15 K (Hartree): -405.589408
Free energy at 298.15 K (Hartree): -405.640317
Heat capacity at 298.15 K (cal/mol K): 40.834
Atomization energy at 0 K (kcal/mol): -2210.04277237
Atomization energy at 298.15 K (kcal/mol): -2224.146037145
Atomization enthalpy at 298.15 K (kcal/mol): -2237.779297679
Atomization free energy at 298.15 K (kcal/mol): -2051.178828876