Molecule SMILES: C(CC#N)C#CCCO
Rotational constants A, B, C (GHz): 13.41829, 0.39214, 0.38463
Dipole moment mu (Debye): 4.0719
Isotropic polarizability alpha (Bohr^3): 83.33
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 2661.1236
Zero-point vibrational energy (Hartree): 0.145746
Internal energy at 0 K (Hartree): -401.935225
Internal energy at 298.15 K (Hartree): -401.924552
Enthalpy at 298.15 K (Hartree): -401.923608
Free energy at 298.15 K (Hartree): -401.975372
Heat capacity at 298.15 K (cal/mol K): 35.461
Atomization energy at 0 K (kcal/mol): -1792.7455223161
Atomization energy at 298.15 K (kcal/mol): -1802.0464607141
Atomization enthalpy at 298.15 K (kcal/mol): -1812.122372727
Atomization free energy at 298.15 K (kcal/mol): -1675.0606019291