Molecule SMILES: CC(C)C#CCCCO
Rotational constants A, B, C (GHz): 4.91657, 0.44682, 0.42615
Dipole moment mu (Debye): 1.3166
Isotropic polarizability alpha (Bohr^3): 93.03
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0598
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 2622.4907
Zero-point vibrational energy (Hartree): 0.202958
Internal energy at 0 K (Hartree): -388.270705
Internal energy at 298.15 K (Hartree): -388.258905
Enthalpy at 298.15 K (Hartree): -388.25796
Free energy at 298.15 K (Hartree): -388.310313
Heat capacity at 298.15 K (cal/mol K): 40.782
Atomization energy at 0 K (kcal/mol): -2151.1811731521
Atomization energy at 298.15 K (kcal/mol): -2164.2183001361
Atomization enthalpy at 298.15 K (kcal/mol): -2177.258564665
Atomization free energy at 298.15 K (kcal/mol): -2000.0387279031