Molecule SMILES: CC1C2C3C2(C)OC13C
Rotational constants A, B, C (GHz): 2.48108, 1.62591, 1.32568
Dipole moment mu (Debye): 1.448
Isotropic polarizability alpha (Bohr^3): 82.44
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0896
HOMO-LUMO gap (Hartree): 0.3119
Electronic spatial extent r2 (Bohr^2): 1098.8465
Zero-point vibrational energy (Hartree): 0.180501
Internal energy at 0 K (Hartree): -387.04855
Internal energy at 298.15 K (Hartree): -387.039609
Enthalpy at 298.15 K (Hartree): -387.038665
Free energy at 298.15 K (Hartree): -387.081353
Heat capacity at 298.15 K (cal/mol K): 35.095
Atomization energy at 0 K (kcal/mol): -2012.119531171
Atomization energy at 298.15 K (kcal/mol): -2025.1736008981
Atomization enthalpy at 298.15 K (kcal/mol): -2037.028500926
Atomization free energy at 298.15 K (kcal/mol): -1870.0778489491