Molecule SMILES: CCC1(CC(=O)N1)CC
Rotational constants A, B, C (GHz): 2.00073, 1.34849, 0.9838
Dipole moment mu (Debye): 4.0257
Isotropic polarizability alpha (Bohr^3): 82.64
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0383
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 1324.2017
Zero-point vibrational energy (Hartree): 0.192674
Internal energy at 0 K (Hartree): -404.386141
Internal energy at 298.15 K (Hartree): -404.375946
Enthalpy at 298.15 K (Hartree): -404.375002
Free energy at 298.15 K (Hartree): -404.421787
Heat capacity at 298.15 K (cal/mol K): 37.679
Atomization energy at 0 K (kcal/mol): -2075.0141307321
Atomization energy at 298.15 K (kcal/mol): -2088.1692294081
Atomization enthalpy at 298.15 K (kcal/mol): -2100.617125441
Atomization free energy at 298.15 K (kcal/mol): -1927.7628687921