Molecule SMILES: O=C1C=CCC2OCC12
Rotational constants A, B, C (GHz): 2.3958, 1.90719, 1.23749
Dipole moment mu (Debye): 2.675
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0549
HOMO-LUMO gap (Hartree): 0.1828
Electronic spatial extent r2 (Bohr^2): 1005.325
Zero-point vibrational energy (Hartree): 0.137835
Internal energy at 0 K (Hartree): -421.840242
Internal energy at 298.15 K (Hartree): -421.832939
Enthalpy at 298.15 K (Hartree): -421.831995
Free energy at 298.15 K (Hartree): -421.872514
Heat capacity at 298.15 K (cal/mol K): 27.85
Atomization energy at 0 K (kcal/mol): -1745.4137734641
Atomization energy at 298.15 K (kcal/mol): -1755.940864448
Atomization enthalpy at 298.15 K (kcal/mol): -1765.423780456
Atomization free energy at 298.15 K (kcal/mol): -1629.5247838351