Molecule SMILES: CC1=CC2OC1C21CC1
Rotational constants A, B, C (GHz): 2.97499, 1.46009, 1.27687
Dipole moment mu (Debye): 1.9164
Isotropic polarizability alpha (Bohr^3): 80.58
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1082.3359
Zero-point vibrational energy (Hartree): 0.158898
Internal energy at 0 K (Hartree): -385.825105
Internal energy at 298.15 K (Hartree): -385.817275
Enthalpy at 298.15 K (Hartree): -385.816331
Free energy at 298.15 K (Hartree): -385.857105
Heat capacity at 298.15 K (cal/mol K): 31.317
Atomization energy at 0 K (kcal/mol): -1872.2484025801
Atomization energy at 298.15 K (kcal/mol): -1884.222529318
Atomization enthalpy at 298.15 K (kcal/mol): -1894.891437336
Atomization free energy at 298.15 K (kcal/mol): -1743.073792403