Molecule SMILES: OC1C2CC1(O2)C#C
Rotational constants A, B, C (GHz): 3.42416, 1.87795, 1.50177
Dipole moment mu (Debye): 1.886
Isotropic polarizability alpha (Bohr^3): 65.18
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 847.1139
Zero-point vibrational energy (Hartree): 0.105408
Internal energy at 0 K (Hartree): -382.427686
Internal energy at 298.15 K (Hartree): -382.420565
Enthalpy at 298.15 K (Hartree): -382.41962
Free energy at 298.15 K (Hartree): -382.458757
Heat capacity at 298.15 K (cal/mol K): 27.545
Atomization energy at 0 K (kcal/mol): -1390.7218413221
Atomization energy at 298.15 K (kcal/mol): -1398.696853203
Atomization enthalpy at 298.15 K (kcal/mol): -1406.400781196
Atomization free energy at 298.15 K (kcal/mol): -1296.5772935611