Molecule SMILES: OC1CC11C=CC2OC12
Rotational constants A, B, C (GHz): 3.35916, 1.3372, 1.22871
Dipole moment mu (Debye): 2.8632
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.236
Electronic spatial extent r2 (Bohr^2): 1057.1288
Zero-point vibrational energy (Hartree): 0.13585
Internal energy at 0 K (Hartree): -421.786117
Internal energy at 298.15 K (Hartree): -421.778576
Enthalpy at 298.15 K (Hartree): -421.777632
Free energy at 298.15 K (Hartree): -421.817962
Heat capacity at 298.15 K (cal/mol K): 29.939
Atomization energy at 0 K (kcal/mol): -1711.4498488391
Atomization energy at 298.15 K (kcal/mol): -1721.8275926811
Atomization enthalpy at 298.15 K (kcal/mol): -1731.310508689
Atomization free energy at 298.15 K (kcal/mol): -1595.2929128671