Molecule SMILES: CC(C)c1ccc(o1)N
Rotational constants A, B, C (GHz): 3.14509, 1.06488, 0.9633
Dipole moment mu (Debye): 1.4063
Isotropic polarizability alpha (Bohr^3): 83.95
HOMO energy (Hartree): -0.177
LUMO energy (Hartree): 0.0421
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1339.2719
Zero-point vibrational energy (Hartree): 0.17064
Internal energy at 0 K (Hartree): -403.189087
Internal energy at 298.15 K (Hartree): -403.179529
Enthalpy at 298.15 K (Hartree): -403.178585
Free energy at 298.15 K (Hartree): -403.223612
Heat capacity at 298.15 K (cal/mol K): 35.619
Atomization energy at 0 K (kcal/mol): -1951.7035921601
Atomization energy at 298.15 K (kcal/mol): -1963.4813085811
Atomization enthalpy at 298.15 K (kcal/mol): -1974.743212604
Atomization free energy at 298.15 K (kcal/mol): -1817.1198544031