Molecule SMILES: Cc1cc(cnc1)OC
Rotational constants A, B, C (GHz): 3.64892, 1.13326, 0.8742
Dipole moment mu (Debye): 1.759
Isotropic polarizability alpha (Bohr^3): 83.82
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1326.9896
Zero-point vibrational energy (Hartree): 0.148442
Internal energy at 0 K (Hartree): -402.005584
Internal energy at 298.15 K (Hartree): -401.996968
Enthalpy at 298.15 K (Hartree): -401.996024
Free energy at 298.15 K (Hartree): -402.039691
Heat capacity at 298.15 K (cal/mol K): 31.369
Atomization energy at 0 K (kcal/mol): -1836.896428047
Atomization energy at 298.15 K (kcal/mol): -1847.488152458
Atomization enthalpy at 298.15 K (kcal/mol): -1857.564064471
Atomization free energy at 298.15 K (kcal/mol): -1715.4213533