Molecule SMILES: CCCNC(=O)N1CC1
Rotational constants A, B, C (GHz): 5.21758, 0.70208, 0.66406
Dipole moment mu (Debye): 2.7759
Isotropic polarizability alpha (Bohr^3): 81.73
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0407
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 1775.5859
Zero-point vibrational energy (Hartree): 0.182022
Internal energy at 0 K (Hartree): -420.42287
Internal energy at 298.15 K (Hartree): -420.412589
Enthalpy at 298.15 K (Hartree): -420.411645
Free energy at 298.15 K (Hartree): -420.460375
Heat capacity at 298.15 K (cal/mol K): 35.918
Atomization energy at 0 K (kcal/mol): -1949.457737449
Atomization energy at 298.15 K (kcal/mol): -1961.6696900981
Atomization enthalpy at 298.15 K (kcal/mol): -1973.5245901261
Atomization free energy at 298.15 K (kcal/mol): -1809.750388707