Molecule SMILES: CC#CC1(CO1)C(C)O
Rotational constants A, B, C (GHz): 2.03427, 1.1609, 0.92554
Dipole moment mu (Debye): 2.1796
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1388.963
Zero-point vibrational energy (Hartree): 0.155375
Internal energy at 0 K (Hartree): -422.980878
Internal energy at 298.15 K (Hartree): -422.970283
Enthalpy at 298.15 K (Hartree): -422.969339
Free energy at 298.15 K (Hartree): -423.01786
Heat capacity at 298.15 K (cal/mol K): 37.141
Atomization energy at 0 K (kcal/mol): -1833.3215092741
Atomization energy at 298.15 K (kcal/mol): -1843.5599461181
Atomization enthalpy at 298.15 K (kcal/mol): -1854.228854136
Atomization free energy at 298.15 K (kcal/mol): -1707.017125263