Molecule SMILES: CC1OC(CC#C)C1O
Rotational constants A, B, C (GHz): 3.12331, 1.00149, 0.8674
Dipole moment mu (Debye): 1.0646
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0398
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 1379.856
Zero-point vibrational energy (Hartree): 0.15633
Internal energy at 0 K (Hartree): -422.973288
Internal energy at 298.15 K (Hartree): -422.96343
Enthalpy at 298.15 K (Hartree): -422.962486
Free energy at 298.15 K (Hartree): -423.009125
Heat capacity at 298.15 K (cal/mol K): 35.779
Atomization energy at 0 K (kcal/mol): -1828.5587159641
Atomization energy at 298.15 K (kcal/mol): -1839.2596269411
Atomization enthalpy at 298.15 K (kcal/mol): -1849.928534959
Atomization free energy at 298.15 K (kcal/mol): -1701.535834148