Molecule SMILES: C#CC12CC3CC3C1O2
Rotational constants A, B, C (GHz): 4.33683, 1.27768, 1.14683
Dipole moment mu (Debye): 1.8942
Isotropic polarizability alpha (Bohr^3): 78.46
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2739
Electronic spatial extent r2 (Bohr^2): 1080.1457
Zero-point vibrational energy (Hartree): 0.136054
Internal energy at 0 K (Hartree): -384.632496
Internal energy at 298.15 K (Hartree): -384.625117
Enthalpy at 298.15 K (Hartree): -384.624173
Free energy at 298.15 K (Hartree): -384.664001
Heat capacity at 298.15 K (cal/mol K): 29.946
Atomization energy at 0 K (kcal/mol): -1751.7271415131
Atomization energy at 298.15 K (kcal/mol): -1762.2071693221
Atomization enthalpy at 298.15 K (kcal/mol): -1771.69008533
Atomization free energy at 298.15 K (kcal/mol): -1635.6128761531