Molecule SMILES: Cc1c(cc([nH]1)N)NC
Rotational constants A, B, C (GHz): 2.30533, 1.32004, 0.85262
Dipole moment mu (Debye): 0.6357
Isotropic polarizability alpha (Bohr^3): 85.64
HOMO energy (Hartree): -0.1559
LUMO energy (Hartree): 0.0566
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1374.9622
Zero-point vibrational energy (Hartree): 0.171248
Internal energy at 0 K (Hartree): -399.353873
Internal energy at 298.15 K (Hartree): -399.343599
Enthalpy at 298.15 K (Hartree): -399.342654
Free energy at 298.15 K (Hartree): -399.389375
Heat capacity at 298.15 K (cal/mol K): 37.014
Atomization energy at 0 K (kcal/mol): -1894.233180395
Atomization energy at 298.15 K (kcal/mol): -1905.560972863
Atomization enthalpy at 298.15 K (kcal/mol): -1916.822249377
Atomization free energy at 298.15 K (kcal/mol): -1759.902328765