Molecule SMILES: OC1C=CC2C3OC3C12
Rotational constants A, B, C (GHz): 2.6493, 2.03595, 1.52644
Dipole moment mu (Debye): 2.7198
Isotropic polarizability alpha (Bohr^3): 71.07
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 894.1852
Zero-point vibrational energy (Hartree): 0.137714
Internal energy at 0 K (Hartree): -421.785903
Internal energy at 298.15 K (Hartree): -421.779148
Enthalpy at 298.15 K (Hartree): -421.778204
Free energy at 298.15 K (Hartree): -421.816825
Heat capacity at 298.15 K (cal/mol K): 27.803
Atomization energy at 0 K (kcal/mol): -1711.3155619131
Atomization energy at 298.15 K (kcal/mol): -1722.1865278291
Atomization enthalpy at 298.15 K (kcal/mol): -1731.669443837
Atomization free energy at 298.15 K (kcal/mol): -1594.5794351341