Molecule SMILES: Cc1c(c([nH]n1)N)NC
Rotational constants A, B, C (GHz): 1.89669, 1.81498, 0.98993
Dipole moment mu (Debye): 2.2775
Isotropic polarizability alpha (Bohr^3): 79.3
HOMO energy (Hartree): -0.1944
LUMO energy (Hartree): 0.0453
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1216.1041
Zero-point vibrational energy (Hartree): 0.160484
Internal energy at 0 K (Hartree): -415.399916
Internal energy at 298.15 K (Hartree): -415.390155
Enthalpy at 298.15 K (Hartree): -415.389211
Free energy at 298.15 K (Hartree): -415.43461
Heat capacity at 298.15 K (cal/mol K): 35.348
Atomization energy at 0 K (kcal/mol): -1774.521405938
Atomization energy at 298.15 K (kcal/mol): -1785.28193027
Atomization enthalpy at 298.15 K (kcal/mol): -1795.950838288
Atomization free energy at 298.15 K (kcal/mol): -1646.060901003