Molecule SMILES: CC1CCC(C#C)C1O
Rotational constants A, B, C (GHz): 3.19884, 1.18085, 0.98474
Dipole moment mu (Debye): 1.0402
Isotropic polarizability alpha (Bohr^3): 84.59
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0431
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 1268.7784
Zero-point vibrational energy (Hartree): 0.182058
Internal energy at 0 K (Hartree): -387.077228
Internal energy at 298.15 K (Hartree): -387.067697
Enthalpy at 298.15 K (Hartree): -387.066752
Free energy at 298.15 K (Hartree): -387.111501
Heat capacity at 298.15 K (cal/mol K): 36.246
Atomization energy at 0 K (kcal/mol): -2030.1152342731
Atomization energy at 298.15 K (kcal/mol): -2042.7990736901
Atomization enthalpy at 298.15 K (kcal/mol): -2054.653346209
Atomization free energy at 298.15 K (kcal/mol): -1888.995990281