Molecule SMILES: C1OC23COC(C=C2)C13
Rotational constants A, B, C (GHz): 3.00291, 1.92943, 1.74328
Dipole moment mu (Debye): 1.1925
Isotropic polarizability alpha (Bohr^3): 70.95
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0058
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 849.0233
Zero-point vibrational energy (Hartree): 0.138571
Internal energy at 0 K (Hartree): -421.743752
Internal energy at 298.15 K (Hartree): -421.737651
Enthalpy at 298.15 K (Hartree): -421.736706
Free energy at 298.15 K (Hartree): -421.773776
Heat capacity at 298.15 K (cal/mol K): 26.338
Atomization energy at 0 K (kcal/mol): -1684.865430054
Atomization energy at 298.15 K (kcal/mol): -1696.1467868561
Atomization enthalpy at 298.15 K (kcal/mol): -1705.6290753551
Atomization free energy at 298.15 K (kcal/mol): -1567.5658001931