Molecule SMILES: CC1OC23CC(C2)C13
Rotational constants A, B, C (GHz): 4.39816, 1.85982, 1.73712
Dipole moment mu (Debye): 1.5184
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 835.3232
Zero-point vibrational energy (Hartree): 0.154233
Internal energy at 0 K (Hartree): -347.665927
Internal energy at 298.15 K (Hartree): -347.65925
Enthalpy at 298.15 K (Hartree): -347.658306
Free energy at 298.15 K (Hartree): -347.696275
Heat capacity at 298.15 K (cal/mol K): 27.425
Atomization energy at 0 K (kcal/mol): -1676.210825926
Atomization energy at 298.15 K (kcal/mol): -1688.019290288
Atomization enthalpy at 298.15 K (kcal/mol): -1698.09582981
Atomization free energy at 298.15 K (kcal/mol): -1555.126689286