Molecule SMILES: c1c(cn[nH]1)CC(=O)N
Rotational constants A, B, C (GHz): 4.55179, 0.91376, 0.88361
Dipole moment mu (Debye): 3.7982
Isotropic polarizability alpha (Bohr^3): 70.77
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1304.4375
Zero-point vibrational energy (Hartree): 0.126268
Internal energy at 0 K (Hartree): -434.122312
Internal energy at 298.15 K (Hartree): -434.113792
Enthalpy at 298.15 K (Hartree): -434.112848
Free energy at 298.15 K (Hartree): -434.157643
Heat capacity at 298.15 K (cal/mol K): 30.452
Atomization energy at 0 K (kcal/mol): -1612.9359559111
Atomization energy at 298.15 K (kcal/mol): -1621.8095606801
Atomization enthalpy at 298.15 K (kcal/mol): -1630.699480683
Atomization free energy at 298.15 K (kcal/mol): -1504.983700114