Molecule SMILES: CC12OC34C=CC(C13)C24
Rotational constants A, B, C (GHz): 4.25231, 1.65916, 1.40802
Dipole moment mu (Debye): 1.8329
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 930.4701
Zero-point vibrational energy (Hartree): 0.135331
Internal energy at 0 K (Hartree): -384.560386
Internal energy at 298.15 K (Hartree): -384.55364
Enthalpy at 298.15 K (Hartree): -384.552696
Free energy at 298.15 K (Hartree): -384.590936
Heat capacity at 298.15 K (cal/mol K): 28.452
Atomization energy at 0 K (kcal/mol): -1706.477467523
Atomization energy at 298.15 K (kcal/mol): -1717.354708529
Atomization enthalpy at 298.15 K (kcal/mol): -1726.837624537
Atomization free energy at 298.15 K (kcal/mol): -1589.763931068