Molecule SMILES: OC(C#C)C1(O)CC1O
Rotational constants A, B, C (GHz): 2.67867, 1.31415, 1.03415
Dipole moment mu (Debye): 3.7631
Isotropic polarizability alpha (Bohr^3): 70.23
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 1159.4322
Zero-point vibrational energy (Hartree): 0.13252
Internal energy at 0 K (Hartree): -458.892045
Internal energy at 298.15 K (Hartree): -458.882593
Enthalpy at 298.15 K (Hartree): -458.881649
Free energy at 298.15 K (Hartree): -458.925895
Heat capacity at 298.15 K (cal/mol K): 36.096
Atomization energy at 0 K (kcal/mol): -1641.2447694281
Atomization energy at 298.15 K (kcal/mol): -1650.4227160621
Atomization enthalpy at 298.15 K (kcal/mol): -1659.90563207
Atomization free energy at 298.15 K (kcal/mol): -1526.089965329