Molecule SMILES: CCCC1N(C)CC1=O
Rotational constants A, B, C (GHz): 2.35406, 1.05848, 0.7886
Dipole moment mu (Debye): 2.6606
Isotropic polarizability alpha (Bohr^3): 83.85
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 1517.188
Zero-point vibrational energy (Hartree): 0.192079
Internal energy at 0 K (Hartree): -404.342573
Internal energy at 298.15 K (Hartree): -404.332415
Enthalpy at 298.15 K (Hartree): -404.331471
Free energy at 298.15 K (Hartree): -404.378142
Heat capacity at 298.15 K (cal/mol K): 36.782
Atomization energy at 0 K (kcal/mol): -2047.6748186201
Atomization energy at 298.15 K (kcal/mol): -2060.8531351291
Atomization enthalpy at 298.15 K (kcal/mol): -2073.301031162
Atomization free energy at 298.15 K (kcal/mol): -1900.3752384871