Molecule SMILES: COC1(C#C)C(O)C1O
Rotational constants A, B, C (GHz): 2.18798, 1.4264, 1.19727
Dipole moment mu (Debye): 1.1206
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 1119.7858
Zero-point vibrational energy (Hartree): 0.13222
Internal energy at 0 K (Hartree): -458.883933
Internal energy at 298.15 K (Hartree): -458.874275
Enthalpy at 298.15 K (Hartree): -458.873331
Free energy at 298.15 K (Hartree): -458.917998
Heat capacity at 298.15 K (cal/mol K): 35.647
Atomization energy at 0 K (kcal/mol): -1636.1544164201
Atomization energy at 298.15 K (kcal/mol): -1645.2030962001
Atomization enthalpy at 298.15 K (kcal/mol): -1654.6860122081
Atomization free energy at 298.15 K (kcal/mol): -1521.1345267561