Molecule SMILES: C#CC12CC1C=CCO2
Rotational constants A, B, C (GHz): 3.41275, 1.38738, 1.17936
Dipole moment mu (Debye): 1.585
Isotropic polarizability alpha (Bohr^3): 80.78
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1071.2638
Zero-point vibrational energy (Hartree): 0.13549
Internal energy at 0 K (Hartree): -384.636273
Internal energy at 298.15 K (Hartree): -384.628458
Enthalpy at 298.15 K (Hartree): -384.627514
Free energy at 298.15 K (Hartree): -384.66827
Heat capacity at 298.15 K (cal/mol K): 31.025
Atomization energy at 0 K (kcal/mol): -1754.0972430061
Atomization energy at 298.15 K (kcal/mol): -1764.3036768911
Atomization enthalpy at 298.15 K (kcal/mol): -1773.786592899
Atomization free energy at 298.15 K (kcal/mol): -1638.2917120741