Molecule SMILES: CC(=O)N1CC(C1)C=O
Rotational constants A, B, C (GHz): 3.36913, 0.96449, 0.88104
Dipole moment mu (Debye): 3.4089
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1356.3586
Zero-point vibrational energy (Hartree): 0.145615
Internal energy at 0 K (Hartree): -439.110888
Internal energy at 298.15 K (Hartree): -439.101283
Enthalpy at 298.15 K (Hartree): -439.100339
Free energy at 298.15 K (Hartree): -439.147162
Heat capacity at 298.15 K (cal/mol K): 32.569
Atomization energy at 0 K (kcal/mol): -1766.29978302
Atomization energy at 298.15 K (kcal/mol): -1776.2702735211
Atomization enthalpy at 298.15 K (kcal/mol): -1786.346185534
Atomization free energy at 298.15 K (kcal/mol): -1645.928496604