Molecule SMILES: Cc1c(nc(o1)C)NC
Rotational constants A, B, C (GHz): 2.27212, 1.41364, 0.89463
Dipole moment mu (Debye): 1.4252
Isotropic polarizability alpha (Bohr^3): 81.84
HOMO energy (Hartree): -0.181
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2013
Electronic spatial extent r2 (Bohr^2): 1330.238
Zero-point vibrational energy (Hartree): 0.158382
Internal energy at 0 K (Hartree): -419.252456
Internal energy at 298.15 K (Hartree): -419.242487
Enthalpy at 298.15 K (Hartree): -419.241543
Free energy at 298.15 K (Hartree): -419.288038
Heat capacity at 298.15 K (cal/mol K): 34.671
Atomization energy at 0 K (kcal/mol): -1842.864038637
Atomization energy at 298.15 K (kcal/mol): -1853.494668606
Atomization enthalpy at 298.15 K (kcal/mol): -1864.163576624
Atomization free energy at 298.15 K (kcal/mol): -1715.32095186