Molecule SMILES: OC(CC#C)C1(O)CC1
Rotational constants A, B, C (GHz): 3.51883, 0.98338, 0.86211
Dipole moment mu (Debye): 1.327
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0447
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 1364.9431
Zero-point vibrational energy (Hartree): 0.155996
Internal energy at 0 K (Hartree): -422.973329
Internal energy at 298.15 K (Hartree): -422.963526
Enthalpy at 298.15 K (Hartree): -422.962582
Free energy at 298.15 K (Hartree): -423.007864
Heat capacity at 298.15 K (cal/mol K): 37.161
Atomization energy at 0 K (kcal/mol): -1828.584443833
Atomization energy at 298.15 K (kcal/mol): -1839.319867805
Atomization enthalpy at 298.15 K (kcal/mol): -1849.988775823
Atomization free energy at 298.15 K (kcal/mol): -1700.744545299