Molecule SMILES: CC1CCC2(COC2)C1
Rotational constants A, B, C (GHz): 3.45384, 1.05466, 0.95625
Dipole moment mu (Debye): 2.01
Isotropic polarizability alpha (Bohr^3): 84.79
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 1347.8552
Zero-point vibrational energy (Hartree): 0.20687
Internal energy at 0 K (Hartree): -388.289947
Internal energy at 298.15 K (Hartree): -388.280939
Enthalpy at 298.15 K (Hartree): -388.279995
Free energy at 298.15 K (Hartree): -388.324614
Heat capacity at 298.15 K (cal/mol K): 34.129
Atomization energy at 0 K (kcal/mol): -2163.25570133
Atomization energy at 298.15 K (kcal/mol): -2178.0448334421
Atomization enthalpy at 298.15 K (kcal/mol): -2191.08572548
Atomization free energy at 298.15 K (kcal/mol): -2009.0127341121