Molecule SMILES: Cc1c(c([nH]c1N)C)N
Rotational constants A, B, C (GHz): 2.25083, 1.52965, 0.93012
Dipole moment mu (Debye): 1.4591
Isotropic polarizability alpha (Bohr^3): 84.44
HOMO energy (Hartree): -0.1799
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1280.9918
Zero-point vibrational energy (Hartree): 0.170655
Internal energy at 0 K (Hartree): -399.366863
Internal energy at 298.15 K (Hartree): -399.356114
Enthalpy at 298.15 K (Hartree): -399.35517
Free energy at 298.15 K (Hartree): -399.402967
Heat capacity at 298.15 K (cal/mol K): 38.094
Atomization energy at 0 K (kcal/mol): -1902.3845223051
Atomization energy at 298.15 K (kcal/mol): -1913.4142479981
Atomization enthalpy at 298.15 K (kcal/mol): -1924.676152021
Atomization free energy at 298.15 K (kcal/mol): -1768.431431093