Molecule SMILES: OC1C2CC1C2(O)C#C
Rotational constants A, B, C (GHz): 3.74408, 1.26356, 1.06744
Dipole moment mu (Debye): 1.8667
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 1116.8353
Zero-point vibrational energy (Hartree): 0.134079
Internal energy at 0 K (Hartree): -421.727246
Internal energy at 298.15 K (Hartree): -421.718777
Enthalpy at 298.15 K (Hartree): -421.717833
Free energy at 298.15 K (Hartree): -421.759663
Heat capacity at 298.15 K (cal/mol K): 33.379
Atomization energy at 0 K (kcal/mol): -1674.5077665001
Atomization energy at 298.15 K (kcal/mol): -1684.3031819901
Atomization enthalpy at 298.15 K (kcal/mol): -1693.786097998
Atomization free energy at 298.15 K (kcal/mol): -1558.709765676