Molecule SMILES: CC#CC1CC(C)(O)C1
Rotational constants A, B, C (GHz): 4.56085, 0.69315, 0.67137
Dipole moment mu (Debye): 1.2614
Isotropic polarizability alpha (Bohr^3): 89.6
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0553
HOMO-LUMO gap (Hartree): 0.2906
Electronic spatial extent r2 (Bohr^2): 1777.5433
Zero-point vibrational energy (Hartree): 0.179726
Internal energy at 0 K (Hartree): -387.064852
Internal energy at 298.15 K (Hartree): -387.054371
Enthalpy at 298.15 K (Hartree): -387.053427
Free energy at 298.15 K (Hartree): -387.101836
Heat capacity at 298.15 K (cal/mol K): 38.036
Atomization energy at 0 K (kcal/mol): -2022.349182889
Atomization energy at 298.15 K (kcal/mol): -2034.4368887561
Atomization enthalpy at 298.15 K (kcal/mol): -2046.291788784
Atomization free energy at 298.15 K (kcal/mol): -1882.9311157961