Molecule SMILES: CCCC(C=O)C1CN1
Rotational constants A, B, C (GHz): 2.77497, 0.88305, 0.73184
Dipole moment mu (Debye): 2.1075
Isotropic polarizability alpha (Bohr^3): 82.97
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1628.3194
Zero-point vibrational energy (Hartree): 0.19234
Internal energy at 0 K (Hartree): -404.330349
Internal energy at 298.15 K (Hartree): -404.319936
Enthalpy at 298.15 K (Hartree): -404.318992
Free energy at 298.15 K (Hartree): -404.367017
Heat capacity at 298.15 K (cal/mol K): 36.811
Atomization energy at 0 K (kcal/mol): -2040.0041486041
Atomization energy at 298.15 K (kcal/mol): -2053.0224503181
Atomization enthalpy at 298.15 K (kcal/mol): -2065.470346351
Atomization free energy at 298.15 K (kcal/mol): -1893.394200862