Molecule SMILES: C1C(CO1)CCNC=O
Rotational constants A, B, C (GHz): 5.25301, 0.60642, 0.58425
Dipole moment mu (Debye): 2.4833
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1874.6343
Zero-point vibrational energy (Hartree): 0.170974
Internal energy at 0 K (Hartree): -440.28575
Internal energy at 298.15 K (Hartree): -440.276044
Enthalpy at 298.15 K (Hartree): -440.275099
Free energy at 298.15 K (Hartree): -440.323267
Heat capacity at 298.15 K (cal/mol K): 33.247
Atomization energy at 0 K (kcal/mol): -1875.6846418641
Atomization energy at 298.15 K (kcal/mol): -1887.3688594441
Atomization enthalpy at 298.15 K (kcal/mol): -1898.630135958
Atomization free energy at 298.15 K (kcal/mol): -1742.722387363