Molecule SMILES: Cc1c(cc(o1)NC)N
Rotational constants A, B, C (GHz): 3.20136, 1.13209, 0.85587
Dipole moment mu (Debye): 0.8154
Isotropic polarizability alpha (Bohr^3): 82.69
HOMO energy (Hartree): -0.1591
LUMO energy (Hartree): 0.0528
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1368.2936
Zero-point vibrational energy (Hartree): 0.159074
Internal energy at 0 K (Hartree): -419.23012
Internal energy at 298.15 K (Hartree): -419.220232
Enthalpy at 298.15 K (Hartree): -419.219287
Free energy at 298.15 K (Hartree): -419.265069
Heat capacity at 298.15 K (cal/mol K): 35.674
Atomization energy at 0 K (kcal/mol): -1828.847997613
Atomization energy at 298.15 K (kcal/mol): -1839.529455811
Atomization enthalpy at 298.15 K (kcal/mol): -1850.19773632
Atomization free energy at 298.15 K (kcal/mol): -1700.907697639