Molecule SMILES: CC1OCC1(C)C1CC1
Rotational constants A, B, C (GHz): 2.7066, 1.18343, 1.06549
Dipole moment mu (Debye): 1.7255
Isotropic polarizability alpha (Bohr^3): 85.12
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 1284.393
Zero-point vibrational energy (Hartree): 0.204756
Internal energy at 0 K (Hartree): -388.263441
Internal energy at 298.15 K (Hartree): -388.25378
Enthalpy at 298.15 K (Hartree): -388.252836
Free energy at 298.15 K (Hartree): -388.298288
Heat capacity at 298.15 K (cal/mol K): 36.725
Atomization energy at 0 K (kcal/mol): -2146.6229477761
Atomization energy at 298.15 K (kcal/mol): -2161.002316511
Atomization enthalpy at 298.15 K (kcal/mol): -2174.043208549
Atomization free energy at 298.15 K (kcal/mol): -1992.492932178