Molecule SMILES: CCC(=O)NCC1CC1
Rotational constants A, B, C (GHz): 5.23408, 0.63676, 0.59307
Dipole moment mu (Debye): 3.4241
Isotropic polarizability alpha (Bohr^3): 85.15
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1946.4511
Zero-point vibrational energy (Hartree): 0.193431
Internal energy at 0 K (Hartree): -404.37705
Internal energy at 298.15 K (Hartree): -404.366595
Enthalpy at 298.15 K (Hartree): -404.365651
Free energy at 298.15 K (Hartree): -404.414847
Heat capacity at 298.15 K (cal/mol K): 37.06
Atomization energy at 0 K (kcal/mol): -2069.309446413
Atomization energy at 298.15 K (kcal/mol): -2082.3013927491
Atomization enthalpy at 298.15 K (kcal/mol): -2094.749288782
Atomization free energy at 298.15 K (kcal/mol): -1923.407956332