Molecule SMILES: CC#CC1COC1CO
Rotational constants A, B, C (GHz): 2.62101, 0.93587, 0.74636
Dipole moment mu (Debye): 2.8124
Isotropic polarizability alpha (Bohr^3): 80.38
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0407
HOMO-LUMO gap (Hartree): 0.2846
Electronic spatial extent r2 (Bohr^2): 1549.4123
Zero-point vibrational energy (Hartree): 0.157687
Internal energy at 0 K (Hartree): -422.97732
Internal energy at 298.15 K (Hartree): -422.967273
Enthalpy at 298.15 K (Hartree): -422.966329
Free energy at 298.15 K (Hartree): -423.014868
Heat capacity at 298.15 K (cal/mol K): 34.614
Atomization energy at 0 K (kcal/mol): -1831.0888322521
Atomization energy at 298.15 K (kcal/mol): -1841.671144028
Atomization enthalpy at 298.15 K (kcal/mol): -1852.340052046
Atomization free energy at 298.15 K (kcal/mol): -1705.139618335