Molecule SMILES: CC(O)C#CC1(C)CO1
Rotational constants A, B, C (GHz): 3.52735, 0.70786, 0.65266
Dipole moment mu (Debye): 2.6495
Isotropic polarizability alpha (Bohr^3): 82.5
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1775.0186
Zero-point vibrational energy (Hartree): 0.1556
Internal energy at 0 K (Hartree): -422.975884
Internal energy at 298.15 K (Hartree): -422.965434
Enthalpy at 298.15 K (Hartree): -422.96449
Free energy at 298.15 K (Hartree): -423.013091
Heat capacity at 298.15 K (cal/mol K): 37.016
Atomization energy at 0 K (kcal/mol): -1830.1877293281
Atomization energy at 298.15 K (kcal/mol): -1840.5171549771
Atomization enthalpy at 298.15 K (kcal/mol): -1851.186062995
Atomization free energy at 298.15 K (kcal/mol): -1704.024534842