Molecule SMILES: CCCC1OCC11CN1
Rotational constants A, B, C (GHz): 3.23123, 0.89981, 0.77595
Dipole moment mu (Debye): 1.8865
Isotropic polarizability alpha (Bohr^3): 83.1
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 1563.2256
Zero-point vibrational energy (Hartree): 0.19365
Internal energy at 0 K (Hartree): -404.305593
Internal energy at 298.15 K (Hartree): -404.296008
Enthalpy at 298.15 K (Hartree): -404.295064
Free energy at 298.15 K (Hartree): -404.340708
Heat capacity at 298.15 K (cal/mol K): 35.226
Atomization energy at 0 K (kcal/mol): -2024.4695358001
Atomization energy at 298.15 K (kcal/mol): -2038.007414966
Atomization enthalpy at 298.15 K (kcal/mol): -2050.455310999
Atomization free energy at 298.15 K (kcal/mol): -1876.885066581