Molecule SMILES: Cc1[nH]c(nc(=O)n1)N
Rotational constants A, B, C (GHz): 2.02744, 1.90718, 0.98987
Dipole moment mu (Debye): 9.0959
Isotropic polarizability alpha (Bohr^3): 71.06
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1132.4123
Zero-point vibrational energy (Hartree): 0.113939
Internal energy at 0 K (Hartree): -450.204119
Internal energy at 298.15 K (Hartree): -450.195805
Enthalpy at 298.15 K (Hartree): -450.19486
Free energy at 298.15 K (Hartree): -450.237367
Heat capacity at 298.15 K (cal/mol K): 30.532
Atomization energy at 0 K (kcal/mol): -1515.66641333
Atomization energy at 298.15 K (kcal/mol): -1523.7801047
Atomization enthalpy at 298.15 K (kcal/mol): -1532.076401189
Atomization free energy at 298.15 K (kcal/mol): -1412.784430253