Molecule SMILES: c1cnn(n1)CC(=O)N
Rotational constants A, B, C (GHz): 4.64234, 1.01557, 1.00935
Dipole moment mu (Debye): 3.5931
Isotropic polarizability alpha (Bohr^3): 67.71
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1197.8361
Zero-point vibrational energy (Hartree): 0.114088
Internal energy at 0 K (Hartree): -450.157621
Internal energy at 298.15 K (Hartree): -450.149229
Enthalpy at 298.15 K (Hartree): -450.148285
Free energy at 298.15 K (Hartree): -450.192743
Heat capacity at 298.15 K (cal/mol K): 28.997
Atomization energy at 0 K (kcal/mol): -1486.488499848
Atomization energy at 298.15 K (kcal/mol): -1494.553245516
Atomization enthalpy at 298.15 K (kcal/mol): -1502.850169514
Atomization free energy at 298.15 K (kcal/mol): -1384.782468637