Molecule SMILES: CC(C)C#CC1(C)CO1
Rotational constants A, B, C (GHz): 3.40533, 0.72251, 0.65169
Dipole moment mu (Debye): 1.9358
Isotropic polarizability alpha (Bohr^3): 89.81
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 1822.2115
Zero-point vibrational energy (Hartree): 0.179249
Internal energy at 0 K (Hartree): -387.054143
Internal energy at 298.15 K (Hartree): -387.043461
Enthalpy at 298.15 K (Hartree): -387.042517
Free energy at 298.15 K (Hartree): -387.091447
Heat capacity at 298.15 K (cal/mol K): 38.198
Atomization energy at 0 K (kcal/mol): -2015.6291890081
Atomization energy at 298.15 K (kcal/mol): -2027.5907655661
Atomization enthalpy at 298.15 K (kcal/mol): -2039.445665594
Atomization free energy at 298.15 K (kcal/mol): -1876.4119247951