Molecule SMILES: CC1C(CO)C1(C)C#C
Rotational constants A, B, C (GHz): 1.87455, 1.29576, 0.99113
Dipole moment mu (Debye): 1.5922
Isotropic polarizability alpha (Bohr^3): 86.09
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0485
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 1328.887
Zero-point vibrational energy (Hartree): 0.179407
Internal energy at 0 K (Hartree): -387.042426
Internal energy at 298.15 K (Hartree): -387.031719
Enthalpy at 298.15 K (Hartree): -387.030775
Free energy at 298.15 K (Hartree): -387.077781
Heat capacity at 298.15 K (cal/mol K): 39.419
Atomization energy at 0 K (kcal/mol): -2008.276666055
Atomization energy at 298.15 K (kcal/mol): -2020.2225548881
Atomization enthalpy at 298.15 K (kcal/mol): -2032.077454916
Atomization free energy at 298.15 K (kcal/mol): -1867.8363868011