Molecule SMILES: CC1(O)C(CO)C1C#C
Rotational constants A, B, C (GHz): 2.01029, 1.36624, 1.03377
Dipole moment mu (Debye): 2.5936
Isotropic polarizability alpha (Bohr^3): 78.69
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0387
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1235.0963
Zero-point vibrational energy (Hartree): 0.155922
Internal energy at 0 K (Hartree): -422.973665
Internal energy at 298.15 K (Hartree): -422.963571
Enthalpy at 298.15 K (Hartree): -422.962627
Free energy at 298.15 K (Hartree): -423.008242
Heat capacity at 298.15 K (cal/mol K): 37.836
Atomization energy at 0 K (kcal/mol): -1828.795286857
Atomization energy at 298.15 K (kcal/mol): -1839.34810571
Atomization enthalpy at 298.15 K (kcal/mol): -1850.017013728
Atomization free energy at 298.15 K (kcal/mol): -1700.9817437011