Molecule SMILES: C1OCC23OC(C=C2)C13
Rotational constants A, B, C (GHz): 3.29204, 1.72711, 1.64256
Dipole moment mu (Debye): 1.5242
Isotropic polarizability alpha (Bohr^3): 71.11
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 880.3893
Zero-point vibrational energy (Hartree): 0.137776
Internal energy at 0 K (Hartree): -421.734995
Internal energy at 298.15 K (Hartree): -421.728555
Enthalpy at 298.15 K (Hartree): -421.72761
Free energy at 298.15 K (Hartree): -421.765556
Heat capacity at 298.15 K (cal/mol K): 26.906
Atomization energy at 0 K (kcal/mol): -1679.3703337411
Atomization energy at 298.15 K (kcal/mol): -1690.438964992
Atomization enthalpy at 298.15 K (kcal/mol): -1699.9212534911
Atomization free energy at 298.15 K (kcal/mol): -1562.407676213