Molecule SMILES: CC1=CC=CCC2OC12
Rotational constants A, B, C (GHz): 2.5152, 1.66962, 1.18622
Dipole moment mu (Debye): 1.7546
Isotropic polarizability alpha (Bohr^3): 84.98
HOMO energy (Hartree): -0.2111
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.1853
Electronic spatial extent r2 (Bohr^2): 1097.1208
Zero-point vibrational energy (Hartree): 0.160207
Internal energy at 0 K (Hartree): -385.886306
Internal energy at 298.15 K (Hartree): -385.878274
Enthalpy at 298.15 K (Hartree): -385.87733
Free energy at 298.15 K (Hartree): -385.918767
Heat capacity at 298.15 K (cal/mol K): 31.267
Atomization energy at 0 K (kcal/mol): -1910.6525808891
Atomization energy at 298.15 K (kcal/mol): -1922.4999508091
Atomization enthalpy at 298.15 K (kcal/mol): -1933.168858827
Atomization free energy at 298.15 K (kcal/mol): -1781.7672523611