Molecule SMILES: CC(C#C)C(C)(C)O
Rotational constants A, B, C (GHz): 2.68446, 1.67137, 1.35394
Dipole moment mu (Debye): 1.2906
Isotropic polarizability alpha (Bohr^3): 76.22
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.0558
HOMO-LUMO gap (Hartree): 0.3154
Electronic spatial extent r2 (Bohr^2): 1024.5452
Zero-point vibrational energy (Hartree): 0.172779
Internal energy at 0 K (Hartree): -348.981874
Internal energy at 298.15 K (Hartree): -348.971809
Enthalpy at 298.15 K (Hartree): -348.970865
Free energy at 298.15 K (Hartree): -349.015662
Heat capacity at 298.15 K (cal/mol K): 37.829
Atomization energy at 0 K (kcal/mol): -1874.1277920351
Atomization energy at 298.15 K (kcal/mol): -1885.5873613931
Atomization enthalpy at 298.15 K (kcal/mol): -1896.849892925
Atomization free energy at 298.15 K (kcal/mol): -1741.8313245831