Molecule SMILES: CC1(C)CCC11CCO1
Rotational constants A, B, C (GHz): 2.40031, 1.4258, 1.34397
Dipole moment mu (Debye): 1.4616
Isotropic polarizability alpha (Bohr^3): 85
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 1148.4225
Zero-point vibrational energy (Hartree): 0.204819
Internal energy at 0 K (Hartree): -388.274958
Internal energy at 298.15 K (Hartree): -388.265565
Enthalpy at 298.15 K (Hartree): -388.264621
Free energy at 298.15 K (Hartree): -388.308873
Heat capacity at 298.15 K (cal/mol K): 36.334
Atomization energy at 0 K (kcal/mol): -2153.8499689291
Atomization energy at 298.15 K (kcal/mol): -2168.3975100761
Atomization enthalpy at 298.15 K (kcal/mol): -2181.438402114
Atomization free energy at 298.15 K (kcal/mol): -1999.1351149431