Molecule SMILES: CCC1CC(C#C)C1O
Rotational constants A, B, C (GHz): 2.17771, 1.20475, 1.11452
Dipole moment mu (Debye): 1.3191
Isotropic polarizability alpha (Bohr^3): 83.96
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0375
HOMO-LUMO gap (Hartree): 0.287
Electronic spatial extent r2 (Bohr^2): 1273.9262
Zero-point vibrational energy (Hartree): 0.180945
Internal energy at 0 K (Hartree): -387.050742
Internal energy at 298.15 K (Hartree): -387.040969
Enthalpy at 298.15 K (Hartree): -387.040025
Free energy at 298.15 K (Hartree): -387.085257
Heat capacity at 298.15 K (cal/mol K): 36.977
Atomization energy at 0 K (kcal/mol): -2013.4950308991
Atomization energy at 298.15 K (kcal/mol): -2026.0270131381
Atomization enthalpy at 298.15 K (kcal/mol): -2037.881913166
Atomization free energy at 298.15 K (kcal/mol): -1872.5276440851