Molecule SMILES: C#CC12CC=CC1O2
Rotational constants A, B, C (GHz): 4.83053, 1.72709, 1.4802
Dipole moment mu (Debye): 1.8816
Isotropic polarizability alpha (Bohr^3): 68.71
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 842.9166
Zero-point vibrational energy (Hartree): 0.106497
Internal energy at 0 K (Hartree): -345.354467
Internal energy at 298.15 K (Hartree): -345.347791
Enthalpy at 298.15 K (Hartree): -345.346847
Free energy at 298.15 K (Hartree): -345.385018
Heat capacity at 298.15 K (cal/mol K): 26.186
Atomization energy at 0 K (kcal/mol): -1481.4521126141
Atomization energy at 298.15 K (kcal/mol): -1489.706993509
Atomization enthalpy at 298.15 K (kcal/mol): -1497.411549011
Atomization free energy at 298.15 K (kcal/mol): -1387.2372838451