Molecule SMILES: Cc1cc(ncc1O)C
Rotational constants A, B, C (GHz): 3.06128, 1.32869, 0.93732
Dipole moment mu (Debye): 3.4745
Isotropic polarizability alpha (Bohr^3): 83.39
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1243.1472
Zero-point vibrational energy (Hartree): 0.147526
Internal energy at 0 K (Hartree): -402.024164
Internal energy at 298.15 K (Hartree): -402.015231
Enthalpy at 298.15 K (Hartree): -402.014287
Free energy at 298.15 K (Hartree): -402.058033
Heat capacity at 298.15 K (cal/mol K): 32.956
Atomization energy at 0 K (kcal/mol): -1848.555545267
Atomization energy at 298.15 K (kcal/mol): -1858.9483493251
Atomization enthalpy at 298.15 K (kcal/mol): -1869.024261338
Atomization free energy at 298.15 K (kcal/mol): -1726.931123378