Molecule SMILES: CC#CC12CC3C1OC23
Rotational constants A, B, C (GHz): 4.09857, 1.00054, 0.88899
Dipole moment mu (Debye): 1.8399
Isotropic polarizability alpha (Bohr^3): 83.88
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1344.1734
Zero-point vibrational energy (Hartree): 0.134597
Internal energy at 0 K (Hartree): -384.571796
Internal energy at 298.15 K (Hartree): -384.563604
Enthalpy at 298.15 K (Hartree): -384.56266
Free energy at 298.15 K (Hartree): -384.606802
Heat capacity at 298.15 K (cal/mol K): 30.173
Atomization energy at 0 K (kcal/mol): -1713.6373452131
Atomization energy at 298.15 K (kcal/mol): -1723.6072082051
Atomization enthalpy at 298.15 K (kcal/mol): -1733.090124213
Atomization free energy at 298.15 K (kcal/mol): -1599.7199888621