Molecule SMILES: C#CCC12CC(O1)C=C2
Rotational constants A, B, C (GHz): 3.75575, 1.24121, 1.13779
Dipole moment mu (Debye): 1.9772
Isotropic polarizability alpha (Bohr^3): 77.41
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 1109.3098
Zero-point vibrational energy (Hartree): 0.134829
Internal energy at 0 K (Hartree): -384.605087
Internal energy at 298.15 K (Hartree): -384.597333
Enthalpy at 298.15 K (Hartree): -384.596389
Free energy at 298.15 K (Hartree): -384.637536
Heat capacity at 298.15 K (cal/mol K): 30.701
Atomization energy at 0 K (kcal/mol): -1734.5277473321
Atomization energy at 298.15 K (kcal/mol): -1744.7724592661
Atomization enthalpy at 298.15 K (kcal/mol): -1754.255375274
Atomization free energy at 298.15 K (kcal/mol): -1619.0058504681