Molecule SMILES: CC1OC11C2CC1(C)C2
Rotational constants A, B, C (GHz): 2.80917, 1.35444, 1.22099
Dipole moment mu (Debye): 1.6962
Isotropic polarizability alpha (Bohr^3): 83.63
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.097
HOMO-LUMO gap (Hartree): 0.3452
Electronic spatial extent r2 (Bohr^2): 1161.9481
Zero-point vibrational energy (Hartree): 0.181379
Internal energy at 0 K (Hartree): -387.031862
Internal energy at 298.15 K (Hartree): -387.023102
Enthalpy at 298.15 K (Hartree): -387.022158
Free energy at 298.15 K (Hartree): -387.064808
Heat capacity at 298.15 K (cal/mol K): 34.158
Atomization energy at 0 K (kcal/mol): -2001.647660979
Atomization energy at 298.15 K (kcal/mol): -2014.815309835
Atomization enthalpy at 298.15 K (kcal/mol): -2026.670209863
Atomization free energy at 298.15 K (kcal/mol): -1859.695712544