Molecule SMILES: CC1CC2CC2C2OC12
Rotational constants A, B, C (GHz): 2.85281, 1.57641, 1.20906
Dipole moment mu (Debye): 1.7695
Isotropic polarizability alpha (Bohr^3): 81.06
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0827
HOMO-LUMO gap (Hartree): 0.3355
Electronic spatial extent r2 (Bohr^2): 1099.0816
Zero-point vibrational energy (Hartree): 0.184637
Internal energy at 0 K (Hartree): -387.079171
Internal energy at 298.15 K (Hartree): -387.071367
Enthalpy at 298.15 K (Hartree): -387.070423
Free energy at 298.15 K (Hartree): -387.111088
Heat capacity at 298.15 K (cal/mol K): 31.775
Atomization energy at 0 K (kcal/mol): -2031.33448426
Atomization energy at 298.15 K (kcal/mol): -2045.1020317201
Atomization enthalpy at 298.15 K (kcal/mol): -2056.956931748
Atomization free energy at 298.15 K (kcal/mol): -1888.7368290641