Molecule SMILES: CCC(=O)C1CN2CC12
Rotational constants A, B, C (GHz): 3.77853, 0.99143, 0.96124
Dipole moment mu (Debye): 2.5833
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1336.8277
Zero-point vibrational energy (Hartree): 0.170183
Internal energy at 0 K (Hartree): -403.121569
Internal energy at 298.15 K (Hartree): -403.112499
Enthalpy at 298.15 K (Hartree): -403.111555
Free energy at 298.15 K (Hartree): -403.156582
Heat capacity at 298.15 K (cal/mol K): 33.132
Atomization energy at 0 K (kcal/mol): -1909.3354394981
Atomization energy at 298.15 K (kcal/mol): -1921.419380311
Atomization enthalpy at 298.15 K (kcal/mol): -1932.681284334
Atomization free energy at 298.15 K (kcal/mol): -1775.0579261331