Molecule SMILES: C#CC1(CC(=O)C1)O
Rotational constants A, B, C (GHz): 3.65538, 1.52191, 1.308
Dipole moment mu (Debye): 2.9844
Isotropic polarizability alpha (Bohr^3): 63.98
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 935.575
Zero-point vibrational energy (Hartree): 0.103479
Internal energy at 0 K (Hartree): -382.505928
Internal energy at 298.15 K (Hartree): -382.497952
Enthalpy at 298.15 K (Hartree): -382.497008
Free energy at 298.15 K (Hartree): -382.538673
Heat capacity at 298.15 K (cal/mol K): 29.729
Atomization energy at 0 K (kcal/mol): -1439.8194005
Atomization energy at 298.15 K (kcal/mol): -1447.2578921861
Atomization enthalpy at 298.15 K (kcal/mol): -1454.962447688
Atomization free energy at 298.15 K (kcal/mol): -1346.7253028051