Molecule SMILES: C1OC23CC(C=CC2)C13
Rotational constants A, B, C (GHz): 2.97325, 1.75602, 1.55819
Dipole moment mu (Debye): 1.7262
Isotropic polarizability alpha (Bohr^3): 79.93
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 935.3693
Zero-point vibrational energy (Hartree): 0.161431
Internal energy at 0 K (Hartree): -385.779433
Internal energy at 298.15 K (Hartree): -385.772765
Enthalpy at 298.15 K (Hartree): -385.771821
Free energy at 298.15 K (Hartree): -385.80993
Heat capacity at 298.15 K (cal/mol K): 28.838
Atomization energy at 0 K (kcal/mol): -1843.588811532
Atomization energy at 298.15 K (kcal/mol): -1856.292103728
Atomization enthalpy at 298.15 K (kcal/mol): -1866.961011746
Atomization free energy at 298.15 K (kcal/mol): -1713.4710553281