Molecule SMILES: CC1CC2CC1(O2)C#C
Rotational constants A, B, C (GHz): 2.57236, 1.67956, 1.23951
Dipole moment mu (Debye): 1.7403
Isotropic polarizability alpha (Bohr^3): 81.3
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1061.1875
Zero-point vibrational energy (Hartree): 0.158997
Internal energy at 0 K (Hartree): -385.841781
Internal energy at 298.15 K (Hartree): -385.833655
Enthalpy at 298.15 K (Hartree): -385.832711
Free energy at 298.15 K (Hartree): -385.873993
Heat capacity at 298.15 K (cal/mol K): 32.533
Atomization energy at 0 K (kcal/mol): -1882.7127426641
Atomization energy at 298.15 K (kcal/mol): -1894.5011267381
Atomization enthalpy at 298.15 K (kcal/mol): -1905.170034756
Atomization free energy at 298.15 K (kcal/mol): -1753.6711643951