Molecule SMILES: Cc1cc(oc1N)NC
Rotational constants A, B, C (GHz): 3.27475, 1.11675, 0.85653
Dipole moment mu (Debye): 1.7919
Isotropic polarizability alpha (Bohr^3): 82.29
HOMO energy (Hartree): -0.1701
LUMO energy (Hartree): 0.0458
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1374.4679
Zero-point vibrational energy (Hartree): 0.159138
Internal energy at 0 K (Hartree): -419.232482
Internal energy at 298.15 K (Hartree): -419.222707
Enthalpy at 298.15 K (Hartree): -419.221763
Free energy at 298.15 K (Hartree): -419.267212
Heat capacity at 298.15 K (cal/mol K): 35.491
Atomization energy at 0 K (kcal/mol): -1830.3301738711
Atomization energy at 298.15 K (kcal/mol): -1841.0825405861
Atomization enthalpy at 298.15 K (kcal/mol): -1851.751448604
Atomization free energy at 298.15 K (kcal/mol): -1702.252449426