Molecule SMILES: C#CCC(=O)C1(CC1)O
Rotational constants A, B, C (GHz): 3.86911, 0.97053, 0.83348
Dipole moment mu (Debye): 2.673
Isotropic polarizability alpha (Bohr^3): 75.75
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1365.949
Zero-point vibrational energy (Hartree): 0.131963
Internal energy at 0 K (Hartree): -421.790914
Internal energy at 298.15 K (Hartree): -421.7814
Enthalpy at 298.15 K (Hartree): -421.780455
Free energy at 298.15 K (Hartree): -421.825785
Heat capacity at 298.15 K (cal/mol K): 35.019
Atomization energy at 0 K (kcal/mol): -1714.460009512
Atomization energy at 298.15 K (kcal/mol): -1723.5996780971
Atomization enthalpy at 298.15 K (kcal/mol): -1733.081966596
Atomization free energy at 298.15 K (kcal/mol): -1600.2019157741