Molecule SMILES: CC(CC#C)C1(C)CO1
Rotational constants A, B, C (GHz): 3.05919, 0.93453, 0.88249
Dipole moment mu (Debye): 1.8826
Isotropic polarizability alpha (Bohr^3): 84.3
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0531
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 1429.7375
Zero-point vibrational energy (Hartree): 0.178873
Internal energy at 0 K (Hartree): -387.045524
Internal energy at 298.15 K (Hartree): -387.035149
Enthalpy at 298.15 K (Hartree): -387.034205
Free energy at 298.15 K (Hartree): -387.08101
Heat capacity at 298.15 K (cal/mol K): 38.325
Atomization energy at 0 K (kcal/mol): -2010.2206889371
Atomization energy at 298.15 K (kcal/mol): -2022.3749107581
Atomization enthalpy at 298.15 K (kcal/mol): -2034.229810786
Atomization free energy at 298.15 K (kcal/mol): -1869.8626133621