Molecule SMILES: CCC#CC1OCC1O
Rotational constants A, B, C (GHz): 3.54645, 0.75092, 0.67014
Dipole moment mu (Debye): 2.1468
Isotropic polarizability alpha (Bohr^3): 82.27
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 1738.1896
Zero-point vibrational energy (Hartree): 0.157069
Internal energy at 0 K (Hartree): -422.971386
Internal energy at 298.15 K (Hartree): -422.961213
Enthalpy at 298.15 K (Hartree): -422.960269
Free energy at 298.15 K (Hartree): -423.008711
Heat capacity at 298.15 K (cal/mol K): 35.041
Atomization energy at 0 K (kcal/mol): -1827.3651938461
Atomization energy at 298.15 K (kcal/mol): -1837.8684394881
Atomization enthalpy at 298.15 K (kcal/mol): -1848.537347506
Atomization free energy at 298.15 K (kcal/mol): -1701.2760454221