Molecule SMILES: CC1CC(=O)C(O1)C#C
Rotational constants A, B, C (GHz): 2.3626, 1.4322, 1.02864
Dipole moment mu (Debye): 2.2456
Isotropic polarizability alpha (Bohr^3): 74.7
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1183.5084
Zero-point vibrational energy (Hartree): 0.133695
Internal energy at 0 K (Hartree): -421.814966
Internal energy at 298.15 K (Hartree): -421.806156
Enthalpy at 298.15 K (Hartree): -421.805211
Free energy at 298.15 K (Hartree): -421.848791
Heat capacity at 298.15 K (cal/mol K): 32.657
Atomization energy at 0 K (kcal/mol): -1729.5528559801
Atomization energy at 298.15 K (kcal/mol): -1739.134290901
Atomization enthalpy at 298.15 K (kcal/mol): -1748.6165794
Atomization free energy at 298.15 K (kcal/mol): -1614.638387828