Molecule SMILES: CC12CCC3C(OC1)C23
Rotational constants A, B, C (GHz): 2.43584, 1.92271, 1.56727
Dipole moment mu (Debye): 1.5396
Isotropic polarizability alpha (Bohr^3): 79.96
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 976.0651
Zero-point vibrational energy (Hartree): 0.185325
Internal energy at 0 K (Hartree): -387.096605
Internal energy at 298.15 K (Hartree): -387.089212
Enthalpy at 298.15 K (Hartree): -387.088268
Free energy at 298.15 K (Hartree): -387.127914
Heat capacity at 298.15 K (cal/mol K): 30.796
Atomization energy at 0 K (kcal/mol): -2042.2744761661
Atomization energy at 298.15 K (kcal/mol): -2056.2999298251
Atomization enthalpy at 298.15 K (kcal/mol): -2068.154829853
Atomization free energy at 298.15 K (kcal/mol): -1899.295295498