Molecule SMILES: C#CC12CC(C1)CO2
Rotational constants A, B, C (GHz): 4.65198, 1.73576, 1.58229
Dipole moment mu (Debye): 1.8939
Isotropic polarizability alpha (Bohr^3): 71.12
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 844.6848
Zero-point vibrational energy (Hartree): 0.131161
Internal energy at 0 K (Hartree): -346.545252
Internal energy at 298.15 K (Hartree): -346.538666
Enthalpy at 298.15 K (Hartree): -346.537722
Free energy at 298.15 K (Hartree): -346.575649
Heat capacity at 298.15 K (cal/mol K): 26.719
Atomization energy at 0 K (kcal/mol): -1600.8287972651
Atomization energy at 298.15 K (kcal/mol): -1610.917259458
Atomization enthalpy at 298.15 K (kcal/mol): -1619.80780697
Atomization free energy at 298.15 K (kcal/mol): -1493.1463703381