Molecule SMILES: C#CC1C2CC3(CO3)C12
Rotational constants A, B, C (GHz): 2.81211, 1.50885, 1.22165
Dipole moment mu (Debye): 2.3722
Isotropic polarizability alpha (Bohr^3): 78.41
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0471
HOMO-LUMO gap (Hartree): 0.2918
Electronic spatial extent r2 (Bohr^2): 1054.0846
Zero-point vibrational energy (Hartree): 0.134714
Internal energy at 0 K (Hartree): -384.599431
Internal energy at 298.15 K (Hartree): -384.591582
Enthalpy at 298.15 K (Hartree): -384.590638
Free energy at 298.15 K (Hartree): -384.631738
Heat capacity at 298.15 K (cal/mol K): 30.83
Atomization energy at 0 K (kcal/mol): -1730.978556428
Atomization energy at 298.15 K (kcal/mol): -1741.1636550071
Atomization enthalpy at 298.15 K (kcal/mol): -1750.646571015
Atomization free energy at 298.15 K (kcal/mol): -1615.3675532861