Molecule SMILES: CC1CC2COCC2C1
Rotational constants A, B, C (GHz): 3.63309, 1.12175, 0.9538
Dipole moment mu (Debye): 1.6601
Isotropic polarizability alpha (Bohr^3): 84.36
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 1314.1248
Zero-point vibrational energy (Hartree): 0.209061
Internal energy at 0 K (Hartree): -388.318028
Internal energy at 298.15 K (Hartree): -388.309745
Enthalpy at 298.15 K (Hartree): -388.3088
Free energy at 298.15 K (Hartree): -388.351173
Heat capacity at 298.15 K (cal/mol K): 32.74
Atomization energy at 0 K (kcal/mol): -2180.8767815591
Atomization energy at 298.15 K (kcal/mol): -2196.1208576961
Atomization enthalpy at 298.15 K (kcal/mol): -2209.161122225
Atomization free energy at 298.15 K (kcal/mol): -2025.6787456431