Molecule SMILES: CC#CC1(CC(=O)C1)O
Rotational constants A, B, C (GHz): 2.76437, 0.95267, 0.80675
Dipole moment mu (Debye): 3.6932
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1456.7666
Zero-point vibrational energy (Hartree): 0.131822
Internal energy at 0 K (Hartree): -421.806855
Internal energy at 298.15 K (Hartree): -421.797006
Enthalpy at 298.15 K (Hartree): -421.796062
Free energy at 298.15 K (Hartree): -421.843693
Heat capacity at 298.15 K (cal/mol K): 34.822
Atomization energy at 0 K (kcal/mol): -1724.4631304811
Atomization energy at 298.15 K (kcal/mol): -1733.392583551
Atomization enthalpy at 298.15 K (kcal/mol): -1742.8754995591
Atomization free energy at 298.15 K (kcal/mol): -1611.439346946