Molecule SMILES: C#CC#CC12CC(C1)O2
Rotational constants A, B, C (GHz): 6.45895, 0.72353, 0.72155
Dipole moment mu (Debye): 1.9613
Isotropic polarizability alpha (Bohr^3): 92.06
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 1553.4637
Zero-point vibrational energy (Hartree): 0.110617
Internal energy at 0 K (Hartree): -383.362348
Internal energy at 298.15 K (Hartree): -383.354342
Enthalpy at 298.15 K (Hartree): -383.353398
Free energy at 298.15 K (Hartree): -383.395277
Heat capacity at 298.15 K (cal/mol K): 30.484
Atomization energy at 0 K (kcal/mol): -1582.5494600951
Atomization energy at 298.15 K (kcal/mol): -1590.8589342731
Atomization enthalpy at 298.15 K (kcal/mol): -1599.155858271
Atomization free energy at 298.15 K (kcal/mol): -1480.6997293231