Molecule SMILES: OCC#CC1(O)CC1O
Rotational constants A, B, C (GHz): 2.81313, 0.8112, 0.71965
Dipole moment mu (Debye): 2.6718
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1592.6867
Zero-point vibrational energy (Hartree): 0.13205
Internal energy at 0 K (Hartree): -458.895308
Internal energy at 298.15 K (Hartree): -458.884889
Enthalpy at 298.15 K (Hartree): -458.883945
Free energy at 298.15 K (Hartree): -458.932005
Heat capacity at 298.15 K (cal/mol K): 36.386
Atomization energy at 0 K (kcal/mol): -1643.2923312951
Atomization energy at 298.15 K (kcal/mol): -1651.8634767261
Atomization enthalpy at 298.15 K (kcal/mol): -1661.346392734
Atomization free energy at 298.15 K (kcal/mol): -1529.9240453191