Molecule SMILES: CC1CCC11CC1(C)O
Rotational constants A, B, C (GHz): 2.45587, 1.34678, 1.06767
Dipole moment mu (Debye): 1.2068
Isotropic polarizability alpha (Bohr^3): 86.34
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 1257.0516
Zero-point vibrational energy (Hartree): 0.203825
Internal energy at 0 K (Hartree): -388.272714
Internal energy at 298.15 K (Hartree): -388.262757
Enthalpy at 298.15 K (Hartree): -388.261813
Free energy at 298.15 K (Hartree): -388.307052
Heat capacity at 298.15 K (cal/mol K): 38.356
Atomization energy at 0 K (kcal/mol): -2152.4418387331
Atomization energy at 298.15 K (kcal/mol): -2166.6354648041
Atomization enthalpy at 298.15 K (kcal/mol): -2179.676356842
Atomization free energy at 298.15 K (kcal/mol): -1997.9924210541