Molecule SMILES: COc1ccco1
Rotational constants A, B, C (GHz): 7.53035, 2.17416, 1.70529
Dipole moment mu (Debye): 1.0339
Isotropic polarizability alpha (Bohr^3): 56.25
HOMO energy (Hartree): -0.1935
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 704.1997
Zero-point vibrational energy (Hartree): 0.102091
Internal energy at 0 K (Hartree): -344.468531
Internal energy at 298.15 K (Hartree): -344.462063
Enthalpy at 298.15 K (Hartree): -344.461119
Free energy at 298.15 K (Hartree): -344.500052
Heat capacity at 298.15 K (cal/mol K): 22.803
Atomization energy at 0 K (kcal/mol): -1320.200497375
Atomization energy at 298.15 K (kcal/mol): -1327.69609238
Atomization enthalpy at 298.15 K (kcal/mol): -1334.808279386
Atomization free energy at 298.15 K (kcal/mol): -1235.465447069