Molecule SMILES: CC(=O)N1CC1
Rotational constants A, B, C (GHz): 6.6552, 3.12376, 2.30532
Dipole moment mu (Debye): 3.0813
Isotropic polarizability alpha (Bohr^3): 51.15
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 562.6793
Zero-point vibrational energy (Hartree): 0.107159
Internal energy at 0 K (Hartree): -286.492357
Internal energy at 298.15 K (Hartree): -286.485815
Enthalpy at 298.15 K (Hartree): -286.484871
Free energy at 298.15 K (Hartree): -286.52312
Heat capacity at 298.15 K (cal/mol K): 22.044
Atomization energy at 0 K (kcal/mol): -1226.7286392621
Atomization energy at 298.15 K (kcal/mol): -1234.177171092
Atomization enthalpy at 298.15 K (kcal/mol): -1241.289985607
Atomization free energy at 298.15 K (kcal/mol): -1143.907491406