Molecule SMILES: COC12CC3C(C=C1)C23
Rotational constants A, B, C (GHz): 3.37113, 1.54178, 1.32579
Dipole moment mu (Debye): 0.9189
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 1021.5024
Zero-point vibrational energy (Hartree): 0.159867
Internal energy at 0 K (Hartree): -385.847113
Internal energy at 298.15 K (Hartree): -385.839609
Enthalpy at 298.15 K (Hartree): -385.838665
Free energy at 298.15 K (Hartree): -385.878823
Heat capacity at 298.15 K (cal/mol K): 30.401
Atomization energy at 0 K (kcal/mol): -1886.058620652
Atomization energy at 298.15 K (kcal/mol): -1898.2373153241
Atomization enthalpy at 298.15 K (kcal/mol): -1908.906223342
Atomization free energy at 298.15 K (kcal/mol): -1756.7020328651