Molecule SMILES: CC1C(C)C11CCO1
Rotational constants A, B, C (GHz): 3.10069, 1.62949, 1.42619
Dipole moment mu (Debye): 1.6215
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.2912
Electronic spatial extent r2 (Bohr^2): 1005.2446
Zero-point vibrational energy (Hartree): 0.175865
Internal energy at 0 K (Hartree): -348.975868
Internal energy at 298.15 K (Hartree): -348.967078
Enthalpy at 298.15 K (Hartree): -348.966134
Free energy at 298.15 K (Hartree): -349.009139
Heat capacity at 298.15 K (cal/mol K): 32.139
Atomization energy at 0 K (kcal/mol): -1870.358972981
Atomization energy at 298.15 K (kcal/mol): -1882.6186163141
Atomization enthalpy at 298.15 K (kcal/mol): -1893.881147846
Atomization free energy at 298.15 K (kcal/mol): -1737.7380833761