Molecule SMILES: CC(C)(C)C(O)C#C
Rotational constants A, B, C (GHz): 2.72263, 1.66166, 1.36137
Dipole moment mu (Debye): 1.3056
Isotropic polarizability alpha (Bohr^3): 76.24
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.2935
Electronic spatial extent r2 (Bohr^2): 1022.8977
Zero-point vibrational energy (Hartree): 0.172966
Internal energy at 0 K (Hartree): -348.976539
Internal energy at 298.15 K (Hartree): -348.966519
Enthalpy at 298.15 K (Hartree): -348.965575
Free energy at 298.15 K (Hartree): -349.01022
Heat capacity at 298.15 K (cal/mol K): 37.652
Atomization energy at 0 K (kcal/mol): -1870.7800315201
Atomization energy at 298.15 K (kcal/mol): -1882.2678387831
Atomization enthalpy at 298.15 K (kcal/mol): -1893.530370315
Atomization free energy at 298.15 K (kcal/mol): -1738.4164206051