Molecule SMILES: CCNC(=O)CC1CC1
Rotational constants A, B, C (GHz): 2.82779, 0.87815, 0.72371
Dipole moment mu (Debye): 3.6653
Isotropic polarizability alpha (Bohr^3): 83.88
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.039
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1644.537
Zero-point vibrational energy (Hartree): 0.193677
Internal energy at 0 K (Hartree): -404.37597
Internal energy at 298.15 K (Hartree): -404.365676
Enthalpy at 298.15 K (Hartree): -404.364732
Free energy at 298.15 K (Hartree): -404.413055
Heat capacity at 298.15 K (cal/mol K): 36.949
Atomization energy at 0 K (kcal/mol): -2068.631736693
Atomization energy at 298.15 K (kcal/mol): -2081.724711978
Atomization enthalpy at 298.15 K (kcal/mol): -2094.172608011
Atomization free energy at 298.15 K (kcal/mol): -1922.283460204