Molecule SMILES: OC1CC(C#C)C11CO1
Rotational constants A, B, C (GHz): 2.52348, 1.36609, 1.05166
Dipole moment mu (Debye): 2.1911
Isotropic polarizability alpha (Bohr^3): 74.34
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0403
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 1156.347
Zero-point vibrational energy (Hartree): 0.133682
Internal energy at 0 K (Hartree): -421.752571
Internal energy at 298.15 K (Hartree): -421.743861
Enthalpy at 298.15 K (Hartree): -421.742917
Free energy at 298.15 K (Hartree): -421.78595
Heat capacity at 298.15 K (cal/mol K): 33.028
Atomization energy at 0 K (kcal/mol): -1690.3994319251
Atomization energy at 298.15 K (kcal/mol): -1700.0436177461
Atomization enthalpy at 298.15 K (kcal/mol): -1709.526533754
Atomization free energy at 298.15 K (kcal/mol): -1575.205094759