Molecule SMILES: CCC(=O)C1C2CCN12
Rotational constants A, B, C (GHz): 4.04888, 1.01668, 0.93344
Dipole moment mu (Debye): 1.7595
Isotropic polarizability alpha (Bohr^3): 80.81
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1343.778
Zero-point vibrational energy (Hartree): 0.170387
Internal energy at 0 K (Hartree): -403.120255
Internal energy at 298.15 K (Hartree): -403.111323
Enthalpy at 298.15 K (Hartree): -403.110379
Free energy at 298.15 K (Hartree): -403.154745
Heat capacity at 298.15 K (cal/mol K): 33.098
Atomization energy at 0 K (kcal/mol): -1908.5108926721
Atomization energy at 298.15 K (kcal/mol): -1920.6814297271
Atomization enthalpy at 298.15 K (kcal/mol): -1931.94333375
Atomization free energy at 298.15 K (kcal/mol): -1773.9051921