Molecule SMILES: OC1C(=O)CCNC1=O
Rotational constants A, B, C (GHz): 2.12811, 1.89038, 1.085
Dipole moment mu (Debye): 5.1874
Isotropic polarizability alpha (Bohr^3): 66.11
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1066.4689
Zero-point vibrational energy (Hartree): 0.125463
Internal energy at 0 K (Hartree): -475.076562
Internal energy at 298.15 K (Hartree): -475.068576
Enthalpy at 298.15 K (Hartree): -475.067632
Free energy at 298.15 K (Hartree): -475.109361
Heat capacity at 298.15 K (cal/mol K): 29.931
Atomization energy at 0 K (kcal/mol): -1608.4266762371
Atomization energy at 298.15 K (kcal/mol): -1617.635370812
Atomization enthalpy at 298.15 K (kcal/mol): -1626.525290815
Atomization free energy at 298.15 K (kcal/mol): -1498.989734146