Molecule SMILES: Cc1cc(n[nH]1)OC
Rotational constants A, B, C (GHz): 7.0033, 1.268, 1.08825
Dipole moment mu (Debye): 2.1623
Isotropic polarizability alpha (Bohr^3): 68.28
HOMO energy (Hartree): -0.2105
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 1081.9091
Zero-point vibrational energy (Hartree): 0.130989
Internal energy at 0 K (Hartree): -379.943588
Internal energy at 298.15 K (Hartree): -379.935331
Enthalpy at 298.15 K (Hartree): -379.934387
Free energy at 298.15 K (Hartree): -379.977172
Heat capacity at 298.15 K (cal/mol K): 28.877
Atomization energy at 0 K (kcal/mol): -1553.237259687
Atomization energy at 298.15 K (kcal/mol): -1562.2758993231
Atomization enthalpy at 298.15 K (kcal/mol): -1571.166446835
Atomization free energy at 298.15 K (kcal/mol): -1446.9384901051