Molecule SMILES: CCC#CCC(C)CO
Rotational constants A, B, C (GHz): 5.27371, 0.5031, 0.48093
Dipole moment mu (Debye): 1.2494
Isotropic polarizability alpha (Bohr^3): 92.44
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0565
HOMO-LUMO gap (Hartree): 0.2961
Electronic spatial extent r2 (Bohr^2): 2355.3054
Zero-point vibrational energy (Hartree): 0.20295
Internal energy at 0 K (Hartree): -388.271567
Internal energy at 298.15 K (Hartree): -388.259841
Enthalpy at 298.15 K (Hartree): -388.258897
Free energy at 298.15 K (Hartree): -388.310212
Heat capacity at 298.15 K (cal/mol K): 40.788
Atomization energy at 0 K (kcal/mol): -2151.7220859101
Atomization energy at 298.15 K (kcal/mol): -2164.8056485601
Atomization enthalpy at 298.15 K (kcal/mol): -2177.846540598
Atomization free energy at 298.15 K (kcal/mol): -1999.9753494941