Molecule SMILES: C#CC(=O)C1(CC1)O
Rotational constants A, B, C (GHz): 3.70362, 1.70744, 1.29222
Dipole moment mu (Debye): 2.4771
Isotropic polarizability alpha (Bohr^3): 66.11
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): -0.0631
HOMO-LUMO gap (Hartree): 0.1932
Electronic spatial extent r2 (Bohr^2): 918.9089
Zero-point vibrational energy (Hartree): 0.10398
Internal energy at 0 K (Hartree): -382.499752
Internal energy at 298.15 K (Hartree): -382.491556
Enthalpy at 298.15 K (Hartree): -382.490612
Free energy at 298.15 K (Hartree): -382.532508
Heat capacity at 298.15 K (cal/mol K): 29.885
Atomization energy at 0 K (kcal/mol): -1435.9439049161
Atomization energy at 298.15 K (kcal/mol): -1443.2443446221
Atomization enthalpy at 298.15 K (kcal/mol): -1450.948900124
Atomization free energy at 298.15 K (kcal/mol): -1342.8567098201