Molecule SMILES: NC(=O)C(=O)C1CCO1
Rotational constants A, B, C (GHz): 3.4583, 1.13056, 0.93145
Dipole moment mu (Debye): 1.8995
Isotropic polarizability alpha (Bohr^3): 65.86
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0675
HOMO-LUMO gap (Hartree): 0.1692
Electronic spatial extent r2 (Bohr^2): 1233.119
Zero-point vibrational energy (Hartree): 0.123393
Internal energy at 0 K (Hartree): -475.043471
Internal energy at 298.15 K (Hartree): -475.034533
Enthalpy at 298.15 K (Hartree): -475.033588
Free energy at 298.15 K (Hartree): -475.078368
Heat capacity at 298.15 K (cal/mol K): 31.298
Atomization energy at 0 K (kcal/mol): -1587.6617759181
Atomization energy at 298.15 K (kcal/mol): -1596.273081925
Atomization enthalpy at 298.15 K (kcal/mol): -1605.162374419
Atomization free energy at 298.15 K (kcal/mol): -1479.541347709