Molecule SMILES: CC(=O)n1c(ncn1)N
Rotational constants A, B, C (GHz): 2.821, 1.69339, 1.06545
Dipole moment mu (Debye): 0.9178
Isotropic polarizability alpha (Bohr^3): 69.36
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.193
Electronic spatial extent r2 (Bohr^2): 1057.9062
Zero-point vibrational energy (Hartree): 0.113716
Internal energy at 0 K (Hartree): -450.193209
Internal energy at 298.15 K (Hartree): -450.185002
Enthalpy at 298.15 K (Hartree): -450.184058
Free energy at 298.15 K (Hartree): -450.226139
Heat capacity at 298.15 K (cal/mol K): 29.876
Atomization energy at 0 K (kcal/mol): -1508.82029014
Atomization energy at 298.15 K (kcal/mol): -1517.001124973
Atomization enthalpy at 298.15 K (kcal/mol): -1525.298048971
Atomization free energy at 298.15 K (kcal/mol): -1405.7387592011