Molecule SMILES: C1CC2OC1C=CC=C2
Rotational constants A, B, C (GHz): 2.53363, 1.98829, 1.47649
Dipole moment mu (Debye): 1.467
Isotropic polarizability alpha (Bohr^3): 81.94
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.1871
Electronic spatial extent r2 (Bohr^2): 956.3864
Zero-point vibrational energy (Hartree): 0.163193
Internal energy at 0 K (Hartree): -385.90817
Internal energy at 298.15 K (Hartree): -385.901239
Enthalpy at 298.15 K (Hartree): -385.900295
Free energy at 298.15 K (Hartree): -385.939388
Heat capacity at 298.15 K (cal/mol K): 28.482
Atomization energy at 0 K (kcal/mol): -1924.372437665
Atomization energy at 298.15 K (kcal/mol): -1936.910694994
Atomization enthalpy at 298.15 K (kcal/mol): -1947.579603012
Atomization free energy at 298.15 K (kcal/mol): -1794.70711545