Molecule SMILES: CC1=CC(C)=CC(=N)O1
Rotational constants A, B, C (GHz): 2.02248, 1.71557, 0.939
Dipole moment mu (Debye): 3.8131
Isotropic polarizability alpha (Bohr^3): 87.13
HOMO energy (Hartree): -0.2037
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.1692
Electronic spatial extent r2 (Bohr^2): 1247.6954
Zero-point vibrational energy (Hartree): 0.147399
Internal energy at 0 K (Hartree): -402.004253
Internal energy at 298.15 K (Hartree): -401.995566
Enthalpy at 298.15 K (Hartree): -401.994622
Free energy at 298.15 K (Hartree): -402.037481
Heat capacity at 298.15 K (cal/mol K): 32.623
Atomization energy at 0 K (kcal/mol): -1836.0612135681
Atomization energy at 298.15 K (kcal/mol): -1846.6083848401
Atomization enthalpy at 298.15 K (kcal/mol): -1856.684296853
Atomization free energy at 298.15 K (kcal/mol): -1714.0345584101