Molecule SMILES: CCCNC(=O)C(C)C
Rotational constants A, B, C (GHz): 3.82421, 0.66737, 0.64988
Dipole moment mu (Debye): 3.2927
Isotropic polarizability alpha (Bohr^3): 87.94
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0385
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1921.5429
Zero-point vibrational energy (Hartree): 0.215571
Internal energy at 0 K (Hartree): -405.601491
Internal energy at 298.15 K (Hartree): -405.589866
Enthalpy at 298.15 K (Hartree): -405.588921
Free energy at 298.15 K (Hartree): -405.640356
Heat capacity at 298.15 K (cal/mol K): 40.847
Atomization energy at 0 K (kcal/mol): -2209.805573968
Atomization energy at 298.15 K (kcal/mol): -2223.840440262
Atomization enthalpy at 298.15 K (kcal/mol): -2237.4737007961
Atomization free energy at 298.15 K (kcal/mol): -2051.203301727