Molecule SMILES: CC1C2CCOC1C2O
Rotational constants A, B, C (GHz): 2.20152, 1.66215, 1.40827
Dipole moment mu (Debye): 0.6661
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 1061.3961
Zero-point vibrational energy (Hartree): 0.184019
Internal energy at 0 K (Hartree): -424.208293
Internal energy at 298.15 K (Hartree): -424.199936
Enthalpy at 298.15 K (Hartree): -424.198992
Free energy at 298.15 K (Hartree): -424.240612
Heat capacity at 298.15 K (cal/mol K): 33.199
Atomization energy at 0 K (kcal/mol): -1975.6838485951
Atomization energy at 298.15 K (kcal/mol): -1989.103756069
Atomization enthalpy at 298.15 K (kcal/mol): -2000.958656097
Atomization free energy at 298.15 K (kcal/mol): -1833.0824283451