Molecule SMILES: C#CC12CC3CC(O1)C23
Rotational constants A, B, C (GHz): 4.04357, 1.42925, 1.26393
Dipole moment mu (Debye): 1.9292
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1011.2657
Zero-point vibrational energy (Hartree): 0.136068
Internal energy at 0 K (Hartree): -384.605363
Internal energy at 298.15 K (Hartree): -384.598279
Enthalpy at 298.15 K (Hartree): -384.597335
Free energy at 298.15 K (Hartree): -384.636555
Heat capacity at 298.15 K (cal/mol K): 29.016
Atomization energy at 0 K (kcal/mol): -1734.7009398161
Atomization energy at 298.15 K (kcal/mol): -1745.3660827801
Atomization enthalpy at 298.15 K (kcal/mol): -1754.848998788
Atomization free energy at 298.15 K (kcal/mol): -1618.3902641391