Molecule SMILES: CCCC(=O)C1CN1
Rotational constants A, B, C (GHz): 6.24151, 0.91275, 0.85785
Dipole moment mu (Debye): 2.3895
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 1390.8619
Zero-point vibrational energy (Hartree): 0.164647
Internal energy at 0 K (Hartree): -365.064192
Internal energy at 298.15 K (Hartree): -365.055201
Enthalpy at 298.15 K (Hartree): -365.054256
Free energy at 298.15 K (Hartree): -365.098789
Heat capacity at 298.15 K (cal/mol K): 31.622
Atomization energy at 0 K (kcal/mol): -1777.178906553
Atomization energy at 298.15 K (kcal/mol): -1788.4232403241
Atomization enthalpy at 298.15 K (kcal/mol): -1799.092148342
Atomization free energy at 298.15 K (kcal/mol): -1651.7674678491