Molecule SMILES: CC1C(O)C1(O)CC#C
Rotational constants A, B, C (GHz): 3.04872, 1.06118, 0.97318
Dipole moment mu (Debye): 1.9908
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1295.7059
Zero-point vibrational energy (Hartree): 0.155736
Internal energy at 0 K (Hartree): -422.972486
Internal energy at 298.15 K (Hartree): -422.962387
Enthalpy at 298.15 K (Hartree): -422.961443
Free energy at 298.15 K (Hartree): -423.007424
Heat capacity at 298.15 K (cal/mol K): 37.42
Atomization energy at 0 K (kcal/mol): -1828.0554537461
Atomization energy at 298.15 K (kcal/mol): -1838.605135054
Atomization enthalpy at 298.15 K (kcal/mol): -1849.274043072
Atomization free energy at 298.15 K (kcal/mol): -1700.468441339