Molecule SMILES: CC1CCC2(CCC2)O1
Rotational constants A, B, C (GHz): 3.56326, 1.13928, 1.05838
Dipole moment mu (Debye): 1.2715
Isotropic polarizability alpha (Bohr^3): 85.55
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1277.0162
Zero-point vibrational energy (Hartree): 0.206818
Internal energy at 0 K (Hartree): -388.30259
Internal energy at 298.15 K (Hartree): -388.293859
Enthalpy at 298.15 K (Hartree): -388.292914
Free energy at 298.15 K (Hartree): -388.336144
Heat capacity at 298.15 K (cal/mol K): 34.43
Atomization energy at 0 K (kcal/mol): -2171.1892976171
Atomization energy at 298.15 K (kcal/mol): -2186.1522497221
Atomization enthalpy at 298.15 K (kcal/mol): -2199.192514251
Atomization free energy at 298.15 K (kcal/mol): -2016.2479128821