Molecule SMILES: Cc1cc([nH]c1NC)C
Rotational constants A, B, C (GHz): 2.49748, 1.24546, 0.88668
Dipole moment mu (Debye): 1.1227
Isotropic polarizability alpha (Bohr^3): 88.97
HOMO energy (Hartree): -0.1765
LUMO energy (Hartree): 0.0543
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1387.2547
Zero-point vibrational energy (Hartree): 0.182258
Internal energy at 0 K (Hartree): -383.310875
Internal energy at 298.15 K (Hartree): -383.300553
Enthalpy at 298.15 K (Hartree): -383.299609
Free energy at 298.15 K (Hartree): -383.346453
Heat capacity at 298.15 K (cal/mol K): 37.099
Atomization energy at 0 K (kcal/mol): -2015.855719757
Atomization energy at 298.15 K (kcal/mol): -2028.042572046
Atomization enthalpy at 298.15 K (kcal/mol): -2039.897472074
Atomization free energy at 298.15 K (kcal/mol): -1875.195184844