Molecule SMILES: CC1CC2CCOC2O1
Rotational constants A, B, C (GHz): 3.18894, 1.33233, 1.15499
Dipole moment mu (Debye): 2.6579
Isotropic polarizability alpha (Bohr^3): 77.51
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3324
Electronic spatial extent r2 (Bohr^2): 1155.6947
Zero-point vibrational energy (Hartree): 0.185128
Internal energy at 0 K (Hartree): -424.256634
Internal energy at 298.15 K (Hartree): -424.248674
Enthalpy at 298.15 K (Hartree): -424.247729
Free energy at 298.15 K (Hartree): -424.289431
Heat capacity at 298.15 K (cal/mol K): 31.122
Atomization energy at 0 K (kcal/mol): -2006.0182611641
Atomization energy at 298.15 K (kcal/mol): -2019.6872897111
Atomization enthalpy at 298.15 K (kcal/mol): -2031.54156223
Atomization free energy at 298.15 K (kcal/mol): -1863.7167902161