Molecule SMILES: CCCC(C=O)N1CC1
Rotational constants A, B, C (GHz): 1.84774, 1.16214, 0.75683
Dipole moment mu (Debye): 2.5829
Isotropic polarizability alpha (Bohr^3): 84.01
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1553.8843
Zero-point vibrational energy (Hartree): 0.191655
Internal energy at 0 K (Hartree): -404.327578
Internal energy at 298.15 K (Hartree): -404.317116
Enthalpy at 298.15 K (Hartree): -404.316172
Free energy at 298.15 K (Hartree): -404.364348
Heat capacity at 298.15 K (cal/mol K): 36.884
Atomization energy at 0 K (kcal/mol): -2038.2653211651
Atomization energy at 298.15 K (kcal/mol): -2051.2528749381
Atomization enthalpy at 298.15 K (kcal/mol): -2063.700770971
Atomization free energy at 298.15 K (kcal/mol): -1891.7193793411