Molecule SMILES: Cc1cc(oc1NC)N
Rotational constants A, B, C (GHz): 2.31802, 1.37812, 0.91308
Dipole moment mu (Debye): 1.607
Isotropic polarizability alpha (Bohr^3): 81.72
HOMO energy (Hartree): -0.1751
LUMO energy (Hartree): 0.0436
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1307.7977
Zero-point vibrational energy (Hartree): 0.159032
Internal energy at 0 K (Hartree): -419.232455
Internal energy at 298.15 K (Hartree): -419.222733
Enthalpy at 298.15 K (Hartree): -419.221788
Free energy at 298.15 K (Hartree): -419.267033
Heat capacity at 298.15 K (cal/mol K): 35.505
Atomization energy at 0 K (kcal/mol): -1830.3132311281
Atomization energy at 298.15 K (kcal/mol): -1841.0988558201
Atomization enthalpy at 298.15 K (kcal/mol): -1851.767136329
Atomization free energy at 298.15 K (kcal/mol): -1702.1401253151