Molecule SMILES: CC12CCC1C21COC1
Rotational constants A, B, C (GHz): 2.68169, 1.45523, 1.17099
Dipole moment mu (Debye): 2.1132
Isotropic polarizability alpha (Bohr^3): 82.48
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 1142.6977
Zero-point vibrational energy (Hartree): 0.182585
Internal energy at 0 K (Hartree): -387.03947
Internal energy at 298.15 K (Hartree): -387.030924
Enthalpy at 298.15 K (Hartree): -387.02998
Free energy at 298.15 K (Hartree): -387.072494
Heat capacity at 298.15 K (cal/mol K): 32.817
Atomization energy at 0 K (kcal/mol): -2006.4217494511
Atomization energy at 298.15 K (kcal/mol): -2019.7236852331
Atomization enthalpy at 298.15 K (kcal/mol): -2031.578585261
Atomization free energy at 298.15 K (kcal/mol): -1864.5187467181