Molecule SMILES: CC(O)C1(C)OC1C#C
Rotational constants A, B, C (GHz): 2.24315, 1.26598, 1.07283
Dipole moment mu (Debye): 1.4167
Isotropic polarizability alpha (Bohr^3): 78.31
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1236.8682
Zero-point vibrational energy (Hartree): 0.154918
Internal energy at 0 K (Hartree): -422.973274
Internal energy at 298.15 K (Hartree): -422.963063
Enthalpy at 298.15 K (Hartree): -422.962119
Free energy at 298.15 K (Hartree): -423.008064
Heat capacity at 298.15 K (cal/mol K): 37.806
Atomization energy at 0 K (kcal/mol): -1828.5499308381
Atomization energy at 298.15 K (kcal/mol): -1839.0293311381
Atomization enthalpy at 298.15 K (kcal/mol): -1849.698239156
Atomization free energy at 298.15 K (kcal/mol): -1700.8700470991