Molecule SMILES: COC12CCC(CC1)C2
Rotational constants A, B, C (GHz): 2.96887, 1.38529, 1.256
Dipole moment mu (Debye): 1.059
Isotropic polarizability alpha (Bohr^3): 83.96
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 1140.3589
Zero-point vibrational energy (Hartree): 0.208677
Internal energy at 0 K (Hartree): -388.307874
Internal energy at 298.15 K (Hartree): -388.29964
Enthalpy at 298.15 K (Hartree): -388.298696
Free energy at 298.15 K (Hartree): -388.340347
Heat capacity at 298.15 K (cal/mol K): 33.275
Atomization energy at 0 K (kcal/mol): -2174.5050551731
Atomization energy at 298.15 K (kcal/mol): -2189.779879251
Atomization enthalpy at 298.15 K (kcal/mol): -2202.820771289
Atomization free energy at 298.15 K (kcal/mol): -2018.885333209