Molecule SMILES: CC1(CCC(=O)NC1)C
Rotational constants A, B, C (GHz): 3.11152, 1.1732, 1.06668
Dipole moment mu (Debye): 3.8768
Isotropic polarizability alpha (Bohr^3): 82.11
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1242.253
Zero-point vibrational energy (Hartree): 0.195427
Internal energy at 0 K (Hartree): -404.410587
Internal energy at 298.15 K (Hartree): -404.401418
Enthalpy at 298.15 K (Hartree): -404.400474
Free energy at 298.15 K (Hartree): -404.443974
Heat capacity at 298.15 K (cal/mol K): 35.807
Atomization energy at 0 K (kcal/mol): -2090.3542157461
Atomization energy at 298.15 K (kcal/mol): -2104.1531386561
Atomization enthalpy at 298.15 K (kcal/mol): -2116.601034689
Atomization free energy at 298.15 K (kcal/mol): -1941.6854109751