Molecule SMILES: OC1C(O)C1(O)CC#C
Rotational constants A, B, C (GHz): 2.71732, 1.12795, 1.07161
Dipole moment mu (Debye): 0.4626
Isotropic polarizability alpha (Bohr^3): 68.9
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0398
HOMO-LUMO gap (Hartree): 0.2901
Electronic spatial extent r2 (Bohr^2): 1199.0585
Zero-point vibrational energy (Hartree): 0.133129
Internal energy at 0 K (Hartree): -458.898077
Internal energy at 298.15 K (Hartree): -458.888878
Enthalpy at 298.15 K (Hartree): -458.887934
Free energy at 298.15 K (Hartree): -458.931813
Heat capacity at 298.15 K (cal/mol K): 35.085
Atomization energy at 0 K (kcal/mol): -1645.0299037161
Atomization energy at 298.15 K (kcal/mol): -1654.366610127
Atomization enthalpy at 298.15 K (kcal/mol): -1663.849526135
Atomization free energy at 298.15 K (kcal/mol): -1529.803563591