Molecule SMILES: OC(C=O)C(=O)N1CC1
Rotational constants A, B, C (GHz): 3.25912, 1.02341, 0.9539
Dipole moment mu (Debye): 4.4977
Isotropic polarizability alpha (Bohr^3): 68.46
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): -0.0506
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1268.6671
Zero-point vibrational energy (Hartree): 0.121786
Internal energy at 0 K (Hartree): -475.015785
Internal energy at 298.15 K (Hartree): -475.006688
Enthalpy at 298.15 K (Hartree): -475.005744
Free energy at 298.15 K (Hartree): -475.050758
Heat capacity at 298.15 K (cal/mol K): 31.673
Atomization energy at 0 K (kcal/mol): -1570.2885617441
Atomization energy at 298.15 K (kcal/mol): -1578.80009382
Atomization enthalpy at 298.15 K (kcal/mol): -1587.690013823
Atomization free energy at 298.15 K (kcal/mol): -1462.215824219