Molecule SMILES: COC1CC(C#C)C1O
Rotational constants A, B, C (GHz): 2.11049, 1.36319, 1.23335
Dipole moment mu (Debye): 2.5227
Isotropic polarizability alpha (Bohr^3): 77.51
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0469
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 1165.5603
Zero-point vibrational energy (Hartree): 0.156795
Internal energy at 0 K (Hartree): -422.966018
Internal energy at 298.15 K (Hartree): -422.956386
Enthalpy at 298.15 K (Hartree): -422.955442
Free energy at 298.15 K (Hartree): -423.000545
Heat capacity at 298.15 K (cal/mol K): 35.484
Atomization energy at 0 K (kcal/mol): -1823.9967255341
Atomization energy at 298.15 K (kcal/mol): -1834.839453545
Atomization enthalpy at 298.15 K (kcal/mol): -1845.508361563
Atomization free energy at 298.15 K (kcal/mol): -1696.1518069281