Molecule SMILES: OCC#CC1OCC1O
Rotational constants A, B, C (GHz): 3.63175, 0.73837, 0.66006
Dipole moment mu (Debye): 2.926
Isotropic polarizability alpha (Bohr^3): 74.66
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1680.6102
Zero-point vibrational energy (Hartree): 0.133594
Internal energy at 0 K (Hartree): -458.888985
Internal energy at 298.15 K (Hartree): -458.87904
Enthalpy at 298.15 K (Hartree): -458.878096
Free energy at 298.15 K (Hartree): -458.925962
Heat capacity at 298.15 K (cal/mol K): 33.723
Atomization energy at 0 K (kcal/mol): -1639.3245918881
Atomization energy at 298.15 K (kcal/mol): -1648.193176585
Atomization enthalpy at 298.15 K (kcal/mol): -1657.676092593
Atomization free energy at 298.15 K (kcal/mol): -1526.1320084321