Molecule SMILES: CC(O)C1(CC1O)C#C
Rotational constants A, B, C (GHz): 1.87466, 1.58105, 1.15704
Dipole moment mu (Debye): 1.8929
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 1163.2187
Zero-point vibrational energy (Hartree): 0.156266
Internal energy at 0 K (Hartree): -422.976166
Internal energy at 298.15 K (Hartree): -422.966332
Enthalpy at 298.15 K (Hartree): -422.965388
Free energy at 298.15 K (Hartree): -423.010362
Heat capacity at 298.15 K (cal/mol K): 37.435
Atomization energy at 0 K (kcal/mol): -1830.364686866
Atomization energy at 298.15 K (kcal/mol): -1841.0806580591
Atomization enthalpy at 298.15 K (kcal/mol): -1851.749566077
Atomization free energy at 298.15 K (kcal/mol): -1702.3120627811