Molecule SMILES: CC#CCC12CC(C1)O2
Rotational constants A, B, C (GHz): 4.26057, 0.81931, 0.77855
Dipole moment mu (Debye): 2.1347
Isotropic polarizability alpha (Bohr^3): 83.83
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0531
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 1537.232
Zero-point vibrational energy (Hartree): 0.15745
Internal energy at 0 K (Hartree): -385.801557
Internal energy at 298.15 K (Hartree): -385.792354
Enthalpy at 298.15 K (Hartree): -385.79141
Free energy at 298.15 K (Hartree): -385.838303
Heat capacity at 298.15 K (cal/mol K): 33.114
Atomization energy at 0 K (kcal/mol): -1857.4718206481
Atomization energy at 298.15 K (kcal/mol): -1868.5843775291
Atomization enthalpy at 298.15 K (kcal/mol): -1879.253285547
Atomization free energy at 298.15 K (kcal/mol): -1731.2753681851