Molecule SMILES: CC(=O)C1CCN1C=O
Rotational constants A, B, C (GHz): 2.79133, 1.23613, 0.95252
Dipole moment mu (Debye): 5.9986
Isotropic polarizability alpha (Bohr^3): 74.7
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1250.5276
Zero-point vibrational energy (Hartree): 0.145957
Internal energy at 0 K (Hartree): -439.113282
Internal energy at 298.15 K (Hartree): -439.103831
Enthalpy at 298.15 K (Hartree): -439.102886
Free energy at 298.15 K (Hartree): -439.14892
Heat capacity at 298.15 K (cal/mol K): 32.513
Atomization energy at 0 K (kcal/mol): -1767.8020395661
Atomization energy at 298.15 K (kcal/mol): -1777.869166453
Atomization enthalpy at 298.15 K (kcal/mol): -1787.944450957
Atomization free energy at 298.15 K (kcal/mol): -1647.0316574261