Molecule SMILES: C#CCC12CC(C1)CO2
Rotational constants A, B, C (GHz): 3.62287, 1.18551, 1.12414
Dipole moment mu (Debye): 1.9054
Isotropic polarizability alpha (Bohr^3): 80.39
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.055
HOMO-LUMO gap (Hartree): 0.294
Electronic spatial extent r2 (Bohr^2): 1159.6137
Zero-point vibrational energy (Hartree): 0.159394
Internal energy at 0 K (Hartree): -385.836798
Internal energy at 298.15 K (Hartree): -385.828839
Enthalpy at 298.15 K (Hartree): -385.827895
Free energy at 298.15 K (Hartree): -385.869392
Heat capacity at 298.15 K (cal/mol K): 31.69
Atomization energy at 0 K (kcal/mol): -1879.5858653171
Atomization energy at 298.15 K (kcal/mol): -1891.4790433941
Atomization enthalpy at 298.15 K (kcal/mol): -1902.147951412
Atomization free energy at 298.15 K (kcal/mol): -1750.7839954861