Molecule SMILES: CC(C)(O)C1NCC1=O
Rotational constants A, B, C (GHz): 2.48272, 1.41099, 1.1155
Dipole moment mu (Debye): 3.7247
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1170.4904
Zero-point vibrational energy (Hartree): 0.168589
Internal energy at 0 K (Hartree): -440.285783
Internal energy at 298.15 K (Hartree): -440.276209
Enthalpy at 298.15 K (Hartree): -440.275265
Free energy at 298.15 K (Hartree): -440.319878
Heat capacity at 298.15 K (cal/mol K): 36.261
Atomization energy at 0 K (kcal/mol): -1875.705349661
Atomization energy at 298.15 K (kcal/mol): -1887.472398429
Atomization enthalpy at 298.15 K (kcal/mol): -1898.734302452
Atomization free energy at 298.15 K (kcal/mol): -1740.595759362