Molecule SMILES: CCCC1OC1C#N
Rotational constants A, B, C (GHz): 3.85144, 1.09251, 0.92412
Dipole moment mu (Debye): 3.7298
Isotropic polarizability alpha (Bohr^3): 69.7
HOMO energy (Hartree): -0.2963
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2941
Electronic spatial extent r2 (Bohr^2): 1263.1198
Zero-point vibrational energy (Hartree): 0.140854
Internal energy at 0 K (Hartree): -363.858743
Internal energy at 298.15 K (Hartree): -363.850098
Enthalpy at 298.15 K (Hartree): -363.849154
Free energy at 298.15 K (Hartree): -363.892779
Heat capacity at 298.15 K (cal/mol K): 30.241
Atomization energy at 0 K (kcal/mol): -1648.6004299261
Atomization energy at 298.15 K (kcal/mol): -1658.2847763231
Atomization enthalpy at 298.15 K (kcal/mol): -1667.76831984
Atomization free energy at 298.15 K (kcal/mol): -1536.2079204451