Molecule SMILES: CC1CC2(COC2)C1C
Rotational constants A, B, C (GHz): 2.64936, 1.25809, 1.11719
Dipole moment mu (Debye): 2.068
Isotropic polarizability alpha (Bohr^3): 84.68
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.063
HOMO-LUMO gap (Hartree): 0.3033
Electronic spatial extent r2 (Bohr^2): 1239.0502
Zero-point vibrational energy (Hartree): 0.205279
Internal energy at 0 K (Hartree): -388.263546
Internal energy at 298.15 K (Hartree): -388.254145
Enthalpy at 298.15 K (Hartree): -388.253201
Free energy at 298.15 K (Hartree): -388.297927
Heat capacity at 298.15 K (cal/mol K): 35.669
Atomization energy at 0 K (kcal/mol): -2146.6888362211
Atomization energy at 298.15 K (kcal/mol): -2161.2313572961
Atomization enthalpy at 298.15 K (kcal/mol): -2174.272249334
Atomization free energy at 298.15 K (kcal/mol): -1992.2664014291