Molecule SMILES: CC1C=CC2C3OC1C23
Rotational constants A, B, C (GHz): 2.94754, 1.82868, 1.4029
Dipole moment mu (Debye): 1.519
Isotropic polarizability alpha (Bohr^3): 79.56
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 973.246
Zero-point vibrational energy (Hartree): 0.161134
Internal energy at 0 K (Hartree): -385.863505
Internal energy at 298.15 K (Hartree): -385.856403
Enthalpy at 298.15 K (Hartree): -385.855459
Free energy at 298.15 K (Hartree): -385.894628
Heat capacity at 298.15 K (cal/mol K): 29.401
Atomization energy at 0 K (kcal/mol): -1896.34474818
Atomization energy at 298.15 K (kcal/mol): -1908.7757014701
Atomization enthalpy at 298.15 K (kcal/mol): -1919.444609488
Atomization free energy at 298.15 K (kcal/mol): -1766.6198126101