Molecule SMILES: CCC1CC(C)CO1
Rotational constants A, B, C (GHz): 5.0829, 1.1418, 1.00699
Dipole moment mu (Debye): 1.5609
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.3217
Electronic spatial extent r2 (Bohr^2): 1257.7169
Zero-point vibrational energy (Hartree): 0.20045
Internal energy at 0 K (Hartree): -350.226909
Internal energy at 298.15 K (Hartree): -350.217872
Enthalpy at 298.15 K (Hartree): -350.216928
Free energy at 298.15 K (Hartree): -350.260974
Heat capacity at 298.15 K (cal/mol K): 33.237
Atomization energy at 0 K (kcal/mol): -2027.546839936
Atomization energy at 298.15 K (kcal/mol): -2041.4285940341
Atomization enthalpy at 298.15 K (kcal/mol): -2053.877117576
Atomization free energy at 298.15 K (kcal/mol): -1882.053230705