Molecule SMILES: CCCC(O)C1CN1
Rotational constants A, B, C (GHz): 4.53797, 0.94336, 0.83329
Dipole moment mu (Debye): 1.6892
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3169
Electronic spatial extent r2 (Bohr^2): 1430.5624
Zero-point vibrational energy (Hartree): 0.187774
Internal energy at 0 K (Hartree): -366.237218
Internal energy at 298.15 K (Hartree): -366.227606
Enthalpy at 298.15 K (Hartree): -366.226662
Free energy at 298.15 K (Hartree): -366.272165
Heat capacity at 298.15 K (cal/mol K): 34.474
Atomization energy at 0 K (kcal/mol): -1885.411658873
Atomization energy at 298.15 K (kcal/mol): -1898.043415043
Atomization enthalpy at 298.15 K (kcal/mol): -1909.89894258
Atomization free energy at 298.15 K (kcal/mol): -1746.848886547