Molecule SMILES: CC1OC(C#C)C1CO
Rotational constants A, B, C (GHz): 2.14222, 1.44183, 1.02148
Dipole moment mu (Debye): 0.2757
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 1217.4949
Zero-point vibrational energy (Hartree): 0.157149
Internal energy at 0 K (Hartree): -422.967968
Internal energy at 298.15 K (Hartree): -422.958416
Enthalpy at 298.15 K (Hartree): -422.957472
Free energy at 298.15 K (Hartree): -423.002565
Heat capacity at 298.15 K (cal/mol K): 35.322
Atomization energy at 0 K (kcal/mol): -1825.2203680841
Atomization energy at 298.15 K (kcal/mol): -1836.1132968151
Atomization enthalpy at 298.15 K (kcal/mol): -1846.782204833
Atomization free energy at 298.15 K (kcal/mol): -1697.4193751081