Molecule SMILES: CC1(CC1O)C(O)C#C
Rotational constants A, B, C (GHz): 2.93018, 1.07124, 0.98971
Dipole moment mu (Debye): 1.8121
Isotropic polarizability alpha (Bohr^3): 77.31
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.287
Electronic spatial extent r2 (Bohr^2): 1274.8517
Zero-point vibrational energy (Hartree): 0.15531
Internal energy at 0 K (Hartree): -422.965464
Internal energy at 298.15 K (Hartree): -422.955149
Enthalpy at 298.15 K (Hartree): -422.954205
Free energy at 298.15 K (Hartree): -423.000393
Heat capacity at 298.15 K (cal/mol K): 38.183
Atomization energy at 0 K (kcal/mol): -1823.6490855481
Atomization energy at 298.15 K (kcal/mol): -1834.063224912
Atomization enthalpy at 298.15 K (kcal/mol): -1844.7321329301
Atomization free energy at 298.15 K (kcal/mol): -1696.05642556