Molecule SMILES: O=C1CC2NCC(=O)C12
Rotational constants A, B, C (GHz): 2.40535, 1.7835, 1.17109
Dipole moment mu (Debye): 4.2376
Isotropic polarizability alpha (Bohr^3): 69.75
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0498
HOMO-LUMO gap (Hartree): 0.1825
Electronic spatial extent r2 (Bohr^2): 1023.0638
Zero-point vibrational energy (Hartree): 0.124732
Internal energy at 0 K (Hartree): -437.904327
Internal energy at 298.15 K (Hartree): -437.89683
Enthalpy at 298.15 K (Hartree): -437.895886
Free energy at 298.15 K (Hartree): -437.936931
Heat capacity at 298.15 K (cal/mol K): 28.536
Atomization energy at 0 K (kcal/mol): -1637.0235163851
Atomization energy at 298.15 K (kcal/mol): -1646.53969037
Atomization enthalpy at 298.15 K (kcal/mol): -1655.429610373
Atomization free energy at 298.15 K (kcal/mol): -1527.720233711