Molecule SMILES: Cc1c([nH]nn1)C(=O)N
Rotational constants A, B, C (GHz): 2.71685, 1.5141, 0.99733
Dipole moment mu (Debye): 4.3722
Isotropic polarizability alpha (Bohr^3): 69.9
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1120.6967
Zero-point vibrational energy (Hartree): 0.113877
Internal energy at 0 K (Hartree): -450.165446
Internal energy at 298.15 K (Hartree): -450.157076
Enthalpy at 298.15 K (Hartree): -450.156132
Free energy at 298.15 K (Hartree): -450.199084
Heat capacity at 298.15 K (cal/mol K): 30.066
Atomization energy at 0 K (kcal/mol): -1491.398757773
Atomization energy at 298.15 K (kcal/mol): -1499.477308639
Atomization enthalpy at 298.15 K (kcal/mol): -1507.774232637
Atomization free energy at 298.15 K (kcal/mol): -1388.7615032061