Molecule SMILES: CC1(O)CC1(CO)C#C
Rotational constants A, B, C (GHz): 2.0981, 1.46303, 1.01625
Dipole moment mu (Debye): 1.037
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 1218.0346
Zero-point vibrational energy (Hartree): 0.155128
Internal energy at 0 K (Hartree): -422.973225
Internal energy at 298.15 K (Hartree): -422.96288
Enthalpy at 298.15 K (Hartree): -422.961936
Free energy at 298.15 K (Hartree): -423.008038
Heat capacity at 298.15 K (cal/mol K): 38.443
Atomization energy at 0 K (kcal/mol): -1828.5191828971
Atomization energy at 298.15 K (kcal/mol): -1838.9144969911
Atomization enthalpy at 298.15 K (kcal/mol): -1849.583405009
Atomization free energy at 298.15 K (kcal/mol): -1700.853731865