Molecule SMILES: C1CC1C1COC11CC1
Rotational constants A, B, C (GHz): 2.82711, 1.24361, 0.97237
Dipole moment mu (Debye): 1.7784
Isotropic polarizability alpha (Bohr^3): 82.61
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0827
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1277.5096
Zero-point vibrational energy (Hartree): 0.182345
Internal energy at 0 K (Hartree): -387.039501
Internal energy at 298.15 K (Hartree): -387.030863
Enthalpy at 298.15 K (Hartree): -387.029919
Free energy at 298.15 K (Hartree): -387.073413
Heat capacity at 298.15 K (cal/mol K): 33.151
Atomization energy at 0 K (kcal/mol): -2006.44120223
Atomization energy at 298.15 K (kcal/mol): -2019.6854071841
Atomization enthalpy at 298.15 K (kcal/mol): -2031.540307212
Atomization free energy at 298.15 K (kcal/mol): -1865.0954274891