Molecule SMILES: O=C1CC(C#C)C2CC12
Rotational constants A, B, C (GHz): 3.42328, 1.24071, 1.01333
Dipole moment mu (Debye): 2.7246
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1157.5893
Zero-point vibrational energy (Hartree): 0.135935
Internal energy at 0 K (Hartree): -384.67672
Internal energy at 298.15 K (Hartree): -384.668814
Enthalpy at 298.15 K (Hartree): -384.66787
Free energy at 298.15 K (Hartree): -384.709247
Heat capacity at 298.15 K (cal/mol K): 30.785
Atomization energy at 0 K (kcal/mol): -1779.478099529
Atomization energy at 298.15 K (kcal/mol): -1789.627430095
Atomization enthalpy at 298.15 K (kcal/mol): -1799.110346103
Atomization free energy at 298.15 K (kcal/mol): -1664.0051483671