Molecule SMILES: Cc1cc(n(n1)C)O
Rotational constants A, B, C (GHz): 3.9427, 1.7272, 1.21945
Dipole moment mu (Debye): 2.5192
Isotropic polarizability alpha (Bohr^3): 68.36
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): 0.0449
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 976.4975
Zero-point vibrational energy (Hartree): 0.130358
Internal energy at 0 K (Hartree): -379.949604
Internal energy at 298.15 K (Hartree): -379.941133
Enthalpy at 298.15 K (Hartree): -379.940189
Free energy at 298.15 K (Hartree): -379.983044
Heat capacity at 298.15 K (cal/mol K): 29.724
Atomization energy at 0 K (kcal/mol): -1557.012353831
Atomization energy at 298.15 K (kcal/mol): -1565.916706541
Atomization enthalpy at 298.15 K (kcal/mol): -1574.807254053
Atomization free energy at 298.15 K (kcal/mol): -1450.623222953