Molecule SMILES: Cc1cc([nH]c1O)NC
Rotational constants A, B, C (GHz): 3.2197, 1.0579, 0.84623
Dipole moment mu (Debye): 0.3666
Isotropic polarizability alpha (Bohr^3): 80.97
HOMO energy (Hartree): -0.1655
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1399.2201
Zero-point vibrational energy (Hartree): 0.158506
Internal energy at 0 K (Hartree): -419.232963
Internal energy at 298.15 K (Hartree): -419.222757
Enthalpy at 298.15 K (Hartree): -419.221813
Free energy at 298.15 K (Hartree): -419.269037
Heat capacity at 298.15 K (cal/mol K): 36.153
Atomization energy at 0 K (kcal/mol): -1830.6320057
Atomization energy at 298.15 K (kcal/mol): -1841.1139160361
Atomization enthalpy at 298.15 K (kcal/mol): -1851.782824054
Atomization free energy at 298.15 K (kcal/mol): -1703.3976533511