Molecule SMILES: C#CC12CC3CC1C2O3
Rotational constants A, B, C (GHz): 3.87094, 1.36979, 1.35033
Dipole moment mu (Debye): 1.2667
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0483
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1000.1243
Zero-point vibrational energy (Hartree): 0.137673
Internal energy at 0 K (Hartree): -384.658366
Internal energy at 298.15 K (Hartree): -384.65154
Enthalpy at 298.15 K (Hartree): -384.650596
Free energy at 298.15 K (Hartree): -384.689325
Heat capacity at 298.15 K (cal/mol K): 28.446
Atomization energy at 0 K (kcal/mol): -1767.9607993431
Atomization energy at 298.15 K (kcal/mol): -1778.7878396291
Atomization enthalpy at 298.15 K (kcal/mol): -1788.270755637
Atomization free energy at 298.15 K (kcal/mol): -1651.5039140691