Molecule SMILES: CC(O)CC1(CO1)C#C
Rotational constants A, B, C (GHz): 2.34063, 1.13326, 0.95932
Dipole moment mu (Debye): 1.4597
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 1315.6147
Zero-point vibrational energy (Hartree): 0.155409
Internal energy at 0 K (Hartree): -422.967365
Internal energy at 298.15 K (Hartree): -422.957334
Enthalpy at 298.15 K (Hartree): -422.95639
Free energy at 298.15 K (Hartree): -423.002599
Heat capacity at 298.15 K (cal/mol K): 36.958
Atomization energy at 0 K (kcal/mol): -1824.841980157
Atomization energy at 298.15 K (kcal/mol): -1835.4343320771
Atomization enthalpy at 298.15 K (kcal/mol): -1846.103240095
Atomization free energy at 298.15 K (kcal/mol): -1697.440710414