Molecule SMILES: CC1=CC2(CCC2)OC1
Rotational constants A, B, C (GHz): 3.67627, 1.11808, 1.00427
Dipole moment mu (Debye): 1.5836
Isotropic polarizability alpha (Bohr^3): 86.84
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 1291.0637
Zero-point vibrational energy (Hartree): 0.182408
Internal energy at 0 K (Hartree): -387.096617
Internal energy at 298.15 K (Hartree): -387.087924
Enthalpy at 298.15 K (Hartree): -387.08698
Free energy at 298.15 K (Hartree): -387.130014
Heat capacity at 298.15 K (cal/mol K): 33.362
Atomization energy at 0 K (kcal/mol): -2042.282006274
Atomization energy at 298.15 K (kcal/mol): -2055.4916982331
Atomization enthalpy at 298.15 K (kcal/mol): -2067.346598261
Atomization free energy at 298.15 K (kcal/mol): -1900.6130643981