Molecule SMILES: CC12CC3(C#C)C(O1)C23
Rotational constants A, B, C (GHz): 4.56235, 1.1918, 1.09821
Dipole moment mu (Debye): 1.5078
Isotropic polarizability alpha (Bohr^3): 80.8
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1128.9223
Zero-point vibrational energy (Hartree): 0.133941
Internal energy at 0 K (Hartree): -384.598922
Internal energy at 298.15 K (Hartree): -384.590972
Enthalpy at 298.15 K (Hartree): -384.590028
Free energy at 298.15 K (Hartree): -384.630922
Heat capacity at 298.15 K (cal/mol K): 31.618
Atomization energy at 0 K (kcal/mol): -1730.6591543471
Atomization energy at 298.15 K (kcal/mol): -1740.7808745171
Atomization enthalpy at 298.15 K (kcal/mol): -1750.263790525
Atomization free energy at 298.15 K (kcal/mol): -1614.8555059421