Molecule SMILES: CC1C(O)C2CC12C#C
Rotational constants A, B, C (GHz): 3.04553, 1.25251, 1.05816
Dipole moment mu (Debye): 1.3864
Isotropic polarizability alpha (Bohr^3): 83.31
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0385
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1186.8031
Zero-point vibrational energy (Hartree): 0.157367
Internal energy at 0 K (Hartree): -385.830799
Internal energy at 298.15 K (Hartree): -385.821608
Enthalpy at 298.15 K (Hartree): -385.820664
Free energy at 298.15 K (Hartree): -385.864251
Heat capacity at 298.15 K (cal/mol K): 35.279
Atomization energy at 0 K (kcal/mol): -1875.8214388261
Atomization energy at 298.15 K (kcal/mol): -1886.9415258151
Atomization enthalpy at 298.15 K (kcal/mol): -1897.610433833
Atomization free energy at 298.15 K (kcal/mol): -1747.557971717