Molecule SMILES: CC1(COC1)C#CCO
Rotational constants A, B, C (GHz): 3.38107, 0.7455, 0.67588
Dipole moment mu (Debye): 3.0797
Isotropic polarizability alpha (Bohr^3): 81.65
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 1700.3457
Zero-point vibrational energy (Hartree): 0.157058
Internal energy at 0 K (Hartree): -422.96428
Internal energy at 298.15 K (Hartree): -422.954182
Enthalpy at 298.15 K (Hartree): -422.953238
Free energy at 298.15 K (Hartree): -423.001249
Heat capacity at 298.15 K (cal/mol K): 35.19
Atomization energy at 0 K (kcal/mol): -1822.906114892
Atomization energy at 298.15 K (kcal/mol): -1833.456423709
Atomization enthalpy at 298.15 K (kcal/mol): -1844.125331727
Atomization free energy at 298.15 K (kcal/mol): -1696.593573264