Molecule SMILES: CC(=O)NC1CCC1
Rotational constants A, B, C (GHz): 5.28844, 1.01943, 0.99465
Dipole moment mu (Debye): 3.4405
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1261.7317
Zero-point vibrational energy (Hartree): 0.165282
Internal energy at 0 K (Hartree): -365.093279
Internal energy at 298.15 K (Hartree): -365.084393
Enthalpy at 298.15 K (Hartree): -365.083449
Free energy at 298.15 K (Hartree): -365.129199
Heat capacity at 298.15 K (cal/mol K): 31.344
Atomization energy at 0 K (kcal/mol): -1795.431260836
Atomization energy at 298.15 K (kcal/mol): -1806.741483052
Atomization enthalpy at 298.15 K (kcal/mol): -1817.411018579
Atomization free energy at 298.15 K (kcal/mol): -1670.8500165391