Molecule SMILES: O=CCC1C2NC(=O)C12
Rotational constants A, B, C (GHz): 3.02124, 1.25323, 1.22034
Dipole moment mu (Debye): 3.4933
Isotropic polarizability alpha (Bohr^3): 68.71
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1073.7286
Zero-point vibrational energy (Hartree): 0.123484
Internal energy at 0 K (Hartree): -437.881927
Internal energy at 298.15 K (Hartree): -437.873832
Enthalpy at 298.15 K (Hartree): -437.872888
Free energy at 298.15 K (Hartree): -437.915853
Heat capacity at 298.15 K (cal/mol K): 29.353
Atomization energy at 0 K (kcal/mol): -1622.9673147851
Atomization energy at 298.15 K (kcal/mol): -1632.108238388
Atomization enthalpy at 298.15 K (kcal/mol): -1640.998158391
Atomization free energy at 298.15 K (kcal/mol): -1514.493599009