Molecule SMILES: Cc1c(=O)[nH]nc(n1)N
Rotational constants A, B, C (GHz): 3.08169, 1.47146, 1.00286
Dipole moment mu (Debye): 2.8619
Isotropic polarizability alpha (Bohr^3): 73.05
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): -0.0653
HOMO-LUMO gap (Hartree): 0.149
Electronic spatial extent r2 (Bohr^2): 1117.0309
Zero-point vibrational energy (Hartree): 0.114073
Internal energy at 0 K (Hartree): -450.174066
Internal energy at 298.15 K (Hartree): -450.16599
Enthalpy at 298.15 K (Hartree): -450.165046
Free energy at 298.15 K (Hartree): -450.206581
Heat capacity at 298.15 K (cal/mol K): 30.406
Atomization energy at 0 K (kcal/mol): -1496.807885353
Atomization energy at 298.15 K (kcal/mol): -1505.070923865
Atomization enthalpy at 298.15 K (kcal/mol): -1513.367847863
Atomization free energy at 298.15 K (kcal/mol): -1393.4659381791