Molecule SMILES: c1cn2c(n1)NC(=O)C2
Rotational constants A, B, C (GHz): 5.07243, 1.35077, 1.07394
Dipole moment mu (Debye): 2.1104
Isotropic polarizability alpha (Bohr^3): 68.49
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2004
Electronic spatial extent r2 (Bohr^2): 1026.7965
Zero-point vibrational energy (Hartree): 0.104615
Internal energy at 0 K (Hartree): -432.940722
Internal energy at 298.15 K (Hartree): -432.934089
Enthalpy at 298.15 K (Hartree): -432.933145
Free energy at 298.15 K (Hartree): -432.971888
Heat capacity at 298.15 K (cal/mol K): 25.537
Atomization energy at 0 K (kcal/mol): -1499.329216515
Atomization energy at 298.15 K (kcal/mol): -1507.609825279
Atomization enthalpy at 298.15 K (kcal/mol): -1515.3137532721
Atomization free energy at 298.15 K (kcal/mol): -1402.134347505