Molecule SMILES: CC1=CC2OC3(C)C2C13
Rotational constants A, B, C (GHz): 3.03235, 1.54, 1.26911
Dipole moment mu (Debye): 1.5622
Isotropic polarizability alpha (Bohr^3): 81.09
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1070.1259
Zero-point vibrational energy (Hartree): 0.158778
Internal energy at 0 K (Hartree): -385.861818
Internal energy at 298.15 K (Hartree): -385.853877
Enthalpy at 298.15 K (Hartree): -385.852933
Free energy at 298.15 K (Hartree): -385.893803
Heat capacity at 298.15 K (cal/mol K): 31.667
Atomization energy at 0 K (kcal/mol): -1895.2861404971
Atomization energy at 298.15 K (kcal/mol): -1907.1906137361
Atomization enthalpy at 298.15 K (kcal/mol): -1917.859521754
Atomization free energy at 298.15 K (kcal/mol): -1766.102117685