Molecule SMILES: CCC(=O)C1CCN1C
Rotational constants A, B, C (GHz): 3.06259, 1.04302, 0.92434
Dipole moment mu (Debye): 1.9266
Isotropic polarizability alpha (Bohr^3): 83.45
HOMO energy (Hartree): -0.1999
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.1855
Electronic spatial extent r2 (Bohr^2): 1402.6911
Zero-point vibrational energy (Hartree): 0.192469
Internal energy at 0 K (Hartree): -404.344503
Internal energy at 298.15 K (Hartree): -404.334293
Enthalpy at 298.15 K (Hartree): -404.333348
Free energy at 298.15 K (Hartree): -404.38047
Heat capacity at 298.15 K (cal/mol K): 36.532
Atomization energy at 0 K (kcal/mol): -2048.88591099
Atomization energy at 298.15 K (kcal/mol): -2062.031597031
Atomization enthalpy at 298.15 K (kcal/mol): -2074.478865555
Atomization free energy at 298.15 K (kcal/mol): -1901.836079439