Molecule SMILES: CC#CC12CC1C1OC21
Rotational constants A, B, C (GHz): 4.68959, 0.90312, 0.84362
Dipole moment mu (Debye): 1.9229
Isotropic polarizability alpha (Bohr^3): 83.6
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 1405.1084
Zero-point vibrational energy (Hartree): 0.134045
Internal energy at 0 K (Hartree): -384.587824
Internal energy at 298.15 K (Hartree): -384.579341
Enthalpy at 298.15 K (Hartree): -384.578396
Free energy at 298.15 K (Hartree): -384.622871
Heat capacity at 298.15 K (cal/mol K): 31.331
Atomization energy at 0 K (kcal/mol): -1723.6950594651
Atomization energy at 298.15 K (kcal/mol): -1733.4823173381
Atomization enthalpy at 298.15 K (kcal/mol): -1742.964605837
Atomization free energy at 298.15 K (kcal/mol): -1609.803430983