Molecule SMILES: CC1(C=CC=CCO1)C
Rotational constants A, B, C (GHz): 2.56896, 1.52389, 1.21882
Dipole moment mu (Debye): 1.023
Isotropic polarizability alpha (Bohr^3): 87.81
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.1925
Electronic spatial extent r2 (Bohr^2): 1130.3589
Zero-point vibrational energy (Hartree): 0.182343
Internal energy at 0 K (Hartree): -387.098837
Internal energy at 298.15 K (Hartree): -387.090045
Enthalpy at 298.15 K (Hartree): -387.0891
Free energy at 298.15 K (Hartree): -387.131883
Heat capacity at 298.15 K (cal/mol K): 34.819
Atomization energy at 0 K (kcal/mol): -2043.6750762541
Atomization energy at 298.15 K (kcal/mol): -2056.822644822
Atomization enthalpy at 298.15 K (kcal/mol): -2068.676917341
Atomization free energy at 298.15 K (kcal/mol): -1901.785878719