Molecule SMILES: CC1CC2C3OCC1C23
Rotational constants A, B, C (GHz): 2.74409, 1.75969, 1.44184
Dipole moment mu (Debye): 1.5733
Isotropic polarizability alpha (Bohr^3): 79.96
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3064
Electronic spatial extent r2 (Bohr^2): 1002.9486
Zero-point vibrational energy (Hartree): 0.185928
Internal energy at 0 K (Hartree): -387.093968
Internal energy at 298.15 K (Hartree): -387.086726
Enthalpy at 298.15 K (Hartree): -387.085782
Free energy at 298.15 K (Hartree): -387.125331
Heat capacity at 298.15 K (cal/mol K): 30.164
Atomization energy at 0 K (kcal/mol): -2040.6197349331
Atomization energy at 298.15 K (kcal/mol): -2054.7399424511
Atomization enthalpy at 298.15 K (kcal/mol): -2066.594842479
Atomization free energy at 298.15 K (kcal/mol): -1897.6744397511