Molecule SMILES: CC12CC1OC2C1CC1
Rotational constants A, B, C (GHz): 2.60266, 1.39016, 1.19134
Dipole moment mu (Debye): 1.6917
Isotropic polarizability alpha (Bohr^3): 81.48
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 1159.6122
Zero-point vibrational energy (Hartree): 0.181883
Internal energy at 0 K (Hartree): -387.034324
Internal energy at 298.15 K (Hartree): -387.025616
Enthalpy at 298.15 K (Hartree): -387.024672
Free energy at 298.15 K (Hartree): -387.067786
Heat capacity at 298.15 K (cal/mol K): 33.69
Atomization energy at 0 K (kcal/mol): -2003.1925881371
Atomization energy at 298.15 K (kcal/mol): -2016.3928674611
Atomization enthalpy at 298.15 K (kcal/mol): -2028.247767489
Atomization free energy at 298.15 K (kcal/mol): -1861.5644343461