Molecule SMILES: Cc1cc(c(o1)N)NC
Rotational constants A, B, C (GHz): 2.47232, 1.28894, 0.87197
Dipole moment mu (Debye): 0.7254
Isotropic polarizability alpha (Bohr^3): 81.97
HOMO energy (Hartree): -0.1734
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1351.5762
Zero-point vibrational energy (Hartree): 0.159281
Internal energy at 0 K (Hartree): -419.231203
Internal energy at 298.15 K (Hartree): -419.221512
Enthalpy at 298.15 K (Hartree): -419.220568
Free energy at 298.15 K (Hartree): -419.265825
Heat capacity at 298.15 K (cal/mol K): 35.214
Atomization energy at 0 K (kcal/mol): -1829.52758986
Atomization energy at 298.15 K (kcal/mol): -1840.332667331
Atomization enthalpy at 298.15 K (kcal/mol): -1851.001575349
Atomization free energy at 298.15 K (kcal/mol): -1701.382094443