Molecule SMILES: CCC12CC1OC(C)C2
Rotational constants A, B, C (GHz): 3.17385, 1.11, 0.94621
Dipole moment mu (Debye): 1.4635
Isotropic polarizability alpha (Bohr^3): 85.6
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1366.3597
Zero-point vibrational energy (Hartree): 0.205441
Internal energy at 0 K (Hartree): -388.293494
Internal energy at 298.15 K (Hartree): -388.28414
Enthalpy at 298.15 K (Hartree): -388.283196
Free energy at 298.15 K (Hartree): -388.32756
Heat capacity at 298.15 K (cal/mol K): 36.034
Atomization energy at 0 K (kcal/mol): -2165.4814757531
Atomization energy at 298.15 K (kcal/mol): -2180.0534897511
Atomization enthalpy at 298.15 K (kcal/mol): -2193.094381789
Atomization free energy at 298.15 K (kcal/mol): -2010.8613756261