Molecule SMILES: CC1COC11C2CCC12
Rotational constants A, B, C (GHz): 2.82272, 1.46006, 1.18347
Dipole moment mu (Debye): 1.5829
Isotropic polarizability alpha (Bohr^3): 81.99
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.2909
Electronic spatial extent r2 (Bohr^2): 1135.4046
Zero-point vibrational energy (Hartree): 0.182635
Internal energy at 0 K (Hartree): -387.039023
Internal energy at 298.15 K (Hartree): -387.03056
Enthalpy at 298.15 K (Hartree): -387.029616
Free energy at 298.15 K (Hartree): -387.072426
Heat capacity at 298.15 K (cal/mol K): 32.661
Atomization energy at 0 K (kcal/mol): -2006.141252928
Atomization energy at 298.15 K (kcal/mol): -2019.495271957
Atomization enthalpy at 298.15 K (kcal/mol): -2031.350171985
Atomization free energy at 298.15 K (kcal/mol): -1864.476076106