Molecule SMILES: Cc1nccc(n1)OC
Rotational constants A, B, C (GHz): 2.86417, 1.41072, 0.95644
Dipole moment mu (Debye): 1.5786
Isotropic polarizability alpha (Bohr^3): 78.67
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1208.676
Zero-point vibrational energy (Hartree): 0.136799
Internal energy at 0 K (Hartree): -418.07723
Internal energy at 298.15 K (Hartree): -418.068747
Enthalpy at 298.15 K (Hartree): -418.067803
Free energy at 298.15 K (Hartree): -418.110958
Heat capacity at 298.15 K (cal/mol K): 30.395
Atomization energy at 0 K (kcal/mol): -1733.250766517
Atomization energy at 298.15 K (kcal/mol): -1743.036769372
Atomization enthalpy at 298.15 K (kcal/mol): -1752.51968538
Atomization free energy at 298.15 K (kcal/mol): -1617.9152398261