Molecule SMILES: c1[nH]nc(n1)CC(=O)N
Rotational constants A, B, C (GHz): 4.44427, 1.02839, 0.88509
Dipole moment mu (Debye): 6.0007
Isotropic polarizability alpha (Bohr^3): 67.15
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1243.2204
Zero-point vibrational energy (Hartree): 0.11533
Internal energy at 0 K (Hartree): -450.190636
Internal energy at 298.15 K (Hartree): -450.182734
Enthalpy at 298.15 K (Hartree): -450.18179
Free energy at 298.15 K (Hartree): -450.224256
Heat capacity at 298.15 K (cal/mol K): 28.743
Atomization energy at 0 K (kcal/mol): -1507.205709483
Atomization energy at 298.15 K (kcal/mol): -1515.577934561
Atomization enthalpy at 298.15 K (kcal/mol): -1523.874858559
Atomization free energy at 298.15 K (kcal/mol): -1404.5571597541