Molecule SMILES: C1C(CO1)(C#CCO)O
Rotational constants A, B, C (GHz): 3.49914, 0.73556, 0.69632
Dipole moment mu (Debye): 3.3982
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1646.8041
Zero-point vibrational energy (Hartree): 0.133122
Internal energy at 0 K (Hartree): -458.888461
Internal energy at 298.15 K (Hartree): -458.878513
Enthalpy at 298.15 K (Hartree): -458.877569
Free energy at 298.15 K (Hartree): -458.925191
Heat capacity at 298.15 K (cal/mol K): 34.129
Atomization energy at 0 K (kcal/mol): -1638.9957771721
Atomization energy at 298.15 K (kcal/mol): -1647.862479342
Atomization enthalpy at 298.15 K (kcal/mol): -1657.34539535
Atomization free energy at 298.15 K (kcal/mol): -1525.648198993