Molecule SMILES: OC1C2C=CC11OCC21
Rotational constants A, B, C (GHz): 2.84483, 1.78744, 1.58522
Dipole moment mu (Debye): 2.3088
Isotropic polarizability alpha (Bohr^3): 71.58
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 904.4296
Zero-point vibrational energy (Hartree): 0.137117
Internal energy at 0 K (Hartree): -421.718734
Internal energy at 298.15 K (Hartree): -421.712125
Enthalpy at 298.15 K (Hartree): -421.711181
Free energy at 298.15 K (Hartree): -421.74918
Heat capacity at 298.15 K (cal/mol K): 28.296
Atomization energy at 0 K (kcal/mol): -1669.1664098921
Atomization energy at 298.15 K (kcal/mol): -1680.1289921221
Atomization enthalpy at 298.15 K (kcal/mol): -1689.61190813
Atomization free energy at 298.15 K (kcal/mol): -1552.1315888291