Molecule SMILES: O=C1C2C=CC11OCC21
Rotational constants A, B, C (GHz): 2.62729, 2.04621, 1.66986
Dipole moment mu (Debye): 2.892
Isotropic polarizability alpha (Bohr^3): 69.9
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 850.313
Zero-point vibrational energy (Hartree): 0.112999
Internal energy at 0 K (Hartree): -420.541132
Internal energy at 298.15 K (Hartree): -420.534643
Enthalpy at 298.15 K (Hartree): -420.533699
Free energy at 298.15 K (Hartree): -420.57174
Heat capacity at 298.15 K (cal/mol K): 26.44
Atomization energy at 0 K (kcal/mol): -1558.0621763881
Atomization energy at 298.15 K (kcal/mol): -1567.3229542101
Atomization enthalpy at 298.15 K (kcal/mol): -1575.619878208
Atomization free energy at 298.15 K (kcal/mol): -1454.4999735551