Molecule SMILES: CC(=O)Nc1cn[nH]n1
Rotational constants A, B, C (GHz): 5.11829, 0.99478, 0.8373
Dipole moment mu (Debye): 3.4291
Isotropic polarizability alpha (Bohr^3): 69.64
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1303.1014
Zero-point vibrational energy (Hartree): 0.114278
Internal energy at 0 K (Hartree): -450.167438
Internal energy at 298.15 K (Hartree): -450.159121
Enthalpy at 298.15 K (Hartree): -450.158176
Free energy at 298.15 K (Hartree): -450.202078
Heat capacity at 298.15 K (cal/mol K): 29.082
Atomization energy at 0 K (kcal/mol): -1492.648755701
Atomization energy at 298.15 K (kcal/mol): -1500.760564544
Atomization enthalpy at 298.15 K (kcal/mol): -1509.056861033
Atomization free energy at 298.15 K (kcal/mol): -1390.640265152