Molecule SMILES: CCC1(C)OC2CCC12
Rotational constants A, B, C (GHz): 2.72127, 1.30312, 1.18772
Dipole moment mu (Debye): 1.5154
Isotropic polarizability alpha (Bohr^3): 85.02
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 1213.2099
Zero-point vibrational energy (Hartree): 0.205268
Internal energy at 0 K (Hartree): -388.271119
Internal energy at 298.15 K (Hartree): -388.261905
Enthalpy at 298.15 K (Hartree): -388.260961
Free energy at 298.15 K (Hartree): -388.30491
Heat capacity at 298.15 K (cal/mol K): 35.873
Atomization energy at 0 K (kcal/mol): -2151.440961878
Atomization energy at 298.15 K (kcal/mol): -2166.1008271361
Atomization enthalpy at 298.15 K (kcal/mol): -2179.141719174
Atomization free energy at 298.15 K (kcal/mol): -1996.6482967761