Molecule SMILES: CC(C)C(C)C(O)C#C
Rotational constants A, B, C (GHz): 2.6459, 0.9831, 0.86639
Dipole moment mu (Debye): 1.2463
Isotropic polarizability alpha (Bohr^3): 87.84
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2939
Electronic spatial extent r2 (Bohr^2): 1475.0921
Zero-point vibrational energy (Hartree): 0.201855
Internal energy at 0 K (Hartree): -388.260645
Internal energy at 298.15 K (Hartree): -388.249222
Enthalpy at 298.15 K (Hartree): -388.248278
Free energy at 298.15 K (Hartree): -388.297092
Heat capacity at 298.15 K (cal/mol K): 42.125
Atomization energy at 0 K (kcal/mol): -2144.8684326121
Atomization energy at 298.15 K (kcal/mol): -2158.1421304891
Atomization enthalpy at 298.15 K (kcal/mol): -2171.183022527
Atomization free energy at 298.15 K (kcal/mol): -1991.7424314141