Molecule SMILES: CC1(CCO1)C1CCC1
Rotational constants A, B, C (GHz): 2.80453, 1.28059, 1.09673
Dipole moment mu (Debye): 1.5333
Isotropic polarizability alpha (Bohr^3): 84.98
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.321
Electronic spatial extent r2 (Bohr^2): 1240.3786
Zero-point vibrational energy (Hartree): 0.205875
Internal energy at 0 K (Hartree): -388.271245
Internal energy at 298.15 K (Hartree): -388.262085
Enthalpy at 298.15 K (Hartree): -388.261141
Free energy at 298.15 K (Hartree): -388.305305
Heat capacity at 298.15 K (cal/mol K): 35.038
Atomization energy at 0 K (kcal/mol): -2151.5200280121
Atomization energy at 298.15 K (kcal/mol): -2166.2137787561
Atomization enthalpy at 298.15 K (kcal/mol): -2179.254670794
Atomization free energy at 298.15 K (kcal/mol): -1996.896162831