Molecule SMILES: CC1C2COC1(C)C2O
Rotational constants A, B, C (GHz): 2.08277, 1.65508, 1.52644
Dipole moment mu (Debye): 2.0798
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 1056.039
Zero-point vibrational energy (Hartree): 0.182101
Internal energy at 0 K (Hartree): -424.210415
Internal energy at 298.15 K (Hartree): -424.201552
Enthalpy at 298.15 K (Hartree): -424.200608
Free energy at 298.15 K (Hartree): -424.243077
Heat capacity at 298.15 K (cal/mol K): 34.919
Atomization energy at 0 K (kcal/mol): -1977.0154226931
Atomization energy at 298.15 K (kcal/mol): -1990.117810613
Atomization enthalpy at 298.15 K (kcal/mol): -2001.972710641
Atomization free energy at 298.15 K (kcal/mol): -1834.6292380301