Molecule SMILES: CC(=O)C1NC1CC=O
Rotational constants A, B, C (GHz): 3.75342, 0.81539, 0.75356
Dipole moment mu (Debye): 5.1028
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1526.4818
Zero-point vibrational energy (Hartree): 0.144706
Internal energy at 0 K (Hartree): -439.084222
Internal energy at 298.15 K (Hartree): -439.074504
Enthalpy at 298.15 K (Hartree): -439.07356
Free energy at 298.15 K (Hartree): -439.120243
Heat capacity at 298.15 K (cal/mol K): 33.692
Atomization energy at 0 K (kcal/mol): -1749.5666280261
Atomization energy at 298.15 K (kcal/mol): -1759.4662100101
Atomization enthalpy at 298.15 K (kcal/mol): -1769.542122023
Atomization free energy at 298.15 K (kcal/mol): -1629.036581833