Molecule SMILES: Cc1c(c(=O)[nH]nn1)N
Rotational constants A, B, C (GHz): 2.41269, 1.87606, 1.06277
Dipole moment mu (Debye): 2.9922
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): -0.0505
HOMO-LUMO gap (Hartree): 0.1714
Electronic spatial extent r2 (Bohr^2): 1058.7053
Zero-point vibrational energy (Hartree): 0.113601
Internal energy at 0 K (Hartree): -450.150755
Internal energy at 298.15 K (Hartree): -450.142615
Enthalpy at 298.15 K (Hartree): -450.14167
Free energy at 298.15 K (Hartree): -450.183291
Heat capacity at 298.15 K (cal/mol K): 30.432
Atomization energy at 0 K (kcal/mol): -1482.180023054
Atomization energy at 298.15 K (kcal/mol): -1490.40290099
Atomization enthalpy at 298.15 K (kcal/mol): -1498.699197479
Atomization free energy at 298.15 K (kcal/mol): -1378.851253569