Molecule SMILES: CCCNC(=O)C1CC1
Rotational constants A, B, C (GHz): 5.0792, 0.65222, 0.64293
Dipole moment mu (Debye): 3.3075
Isotropic polarizability alpha (Bohr^3): 85.81
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1875.2783
Zero-point vibrational energy (Hartree): 0.193851
Internal energy at 0 K (Hartree): -404.381369
Internal energy at 298.15 K (Hartree): -404.371042
Enthalpy at 298.15 K (Hartree): -404.370098
Free energy at 298.15 K (Hartree): -404.418416
Heat capacity at 298.15 K (cal/mol K): 36.907
Atomization energy at 0 K (kcal/mol): -2072.019657784
Atomization energy at 298.15 K (kcal/mol): -2085.091925272
Atomization enthalpy at 298.15 K (kcal/mol): -2097.539821305
Atomization free energy at 298.15 K (kcal/mol): -1925.647535953