Molecule SMILES: OC1C=CC2OC3C2C13
Rotational constants A, B, C (GHz): 2.62798, 2.05467, 1.62957
Dipole moment mu (Debye): 2.5114
Isotropic polarizability alpha (Bohr^3): 70.64
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 875.3041
Zero-point vibrational energy (Hartree): 0.138284
Internal energy at 0 K (Hartree): -421.782518
Internal energy at 298.15 K (Hartree): -421.775871
Enthalpy at 298.15 K (Hartree): -421.774927
Free energy at 298.15 K (Hartree): -421.813303
Heat capacity at 298.15 K (cal/mol K): 27.692
Atomization energy at 0 K (kcal/mol): -1709.191443948
Atomization energy at 298.15 K (kcal/mol): -1720.1301808361
Atomization enthalpy at 298.15 K (kcal/mol): -1729.613096844
Atomization free energy at 298.15 K (kcal/mol): -1592.3693484361