Molecule SMILES: CCCC1OC1C1CN1
Rotational constants A, B, C (GHz): 3.22112, 0.87283, 0.77105
Dipole moment mu (Debye): 1.6961
Isotropic polarizability alpha (Bohr^3): 82.76
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.3299
Electronic spatial extent r2 (Bohr^2): 1585.7999
Zero-point vibrational energy (Hartree): 0.193986
Internal energy at 0 K (Hartree): -404.306088
Internal energy at 298.15 K (Hartree): -404.29642
Enthalpy at 298.15 K (Hartree): -404.295476
Free energy at 298.15 K (Hartree): -404.341432
Heat capacity at 298.15 K (cal/mol K): 35.343
Atomization energy at 0 K (kcal/mol): -2024.7801527551
Atomization energy at 298.15 K (kcal/mol): -2038.2659486741
Atomization enthalpy at 298.15 K (kcal/mol): -2050.713844707
Atomization free energy at 298.15 K (kcal/mol): -1877.339383097