Molecule SMILES: CC(C#C)C(O)C1CC1
Rotational constants A, B, C (GHz): 2.83681, 0.93319, 0.92385
Dipole moment mu (Debye): 2.0743
Isotropic polarizability alpha (Bohr^3): 84.67
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 1427.5246
Zero-point vibrational energy (Hartree): 0.17966
Internal energy at 0 K (Hartree): -387.039919
Internal energy at 298.15 K (Hartree): -387.029477
Enthalpy at 298.15 K (Hartree): -387.028533
Free energy at 298.15 K (Hartree): -387.075595
Heat capacity at 298.15 K (cal/mol K): 38.501
Atomization energy at 0 K (kcal/mol): -2006.703500992
Atomization energy at 298.15 K (kcal/mol): -2018.8156797101
Atomization enthalpy at 298.15 K (kcal/mol): -2030.670579738
Atomization free energy at 298.15 K (kcal/mol): -1866.4646521271