Molecule SMILES: CC1CC2CC1OCC2
Rotational constants A, B, C (GHz): 2.31636, 1.72002, 1.51278
Dipole moment mu (Debye): 1.3454
Isotropic polarizability alpha (Bohr^3): 83.53
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 1048.654
Zero-point vibrational energy (Hartree): 0.209799
Internal energy at 0 K (Hartree): -388.31599
Internal energy at 298.15 K (Hartree): -388.308155
Enthalpy at 298.15 K (Hartree): -388.307211
Free energy at 298.15 K (Hartree): -388.347741
Heat capacity at 298.15 K (cal/mol K): 32.453
Atomization energy at 0 K (kcal/mol): -2179.5979182171
Atomization energy at 298.15 K (kcal/mol): -2195.1231183861
Atomization enthalpy at 298.15 K (kcal/mol): -2208.164010424
Atomization free energy at 298.15 K (kcal/mol): -2023.5251347551