Molecule SMILES: CC(=O)CN1CC1CO
Rotational constants A, B, C (GHz): 2.71792, 1.19374, 1.02389
Dipole moment mu (Debye): 1.9798
Isotropic polarizability alpha (Bohr^3): 77.06
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.1912
Electronic spatial extent r2 (Bohr^2): 1262.5604
Zero-point vibrational energy (Hartree): 0.168826
Internal energy at 0 K (Hartree): -440.256843
Internal energy at 298.15 K (Hartree): -440.247136
Enthalpy at 298.15 K (Hartree): -440.246191
Free energy at 298.15 K (Hartree): -440.291888
Heat capacity at 298.15 K (cal/mol K): 35.498
Atomization energy at 0 K (kcal/mol): -1857.545239201
Atomization energy at 298.15 K (kcal/mol): -1869.2288292721
Atomization enthalpy at 298.15 K (kcal/mol): -1880.490105786
Atomization free energy at 298.15 K (kcal/mol): -1723.031782452