Molecule SMILES: CC(=O)C1CN1CCO
Rotational constants A, B, C (GHz): 3.8011, 0.85524, 0.80744
Dipole moment mu (Debye): 3.1537
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 1496.6448
Zero-point vibrational energy (Hartree): 0.168605
Internal energy at 0 K (Hartree): -440.26542
Internal energy at 298.15 K (Hartree): -440.255311
Enthalpy at 298.15 K (Hartree): -440.254367
Free energy at 298.15 K (Hartree): -440.3017
Heat capacity at 298.15 K (cal/mol K): 35.923
Atomization energy at 0 K (kcal/mol): -1862.9273838941
Atomization energy at 298.15 K (kcal/mol): -1874.358715347
Atomization enthalpy at 298.15 K (kcal/mol): -1885.62061937
Atomization free energy at 298.15 K (kcal/mol): -1729.1889007601