Molecule SMILES: c1c(nn[nH]1)CC(=O)N
Rotational constants A, B, C (GHz): 4.66384, 0.98092, 0.84236
Dipole moment mu (Debye): 2.4575
Isotropic polarizability alpha (Bohr^3): 66.88
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1291.2613
Zero-point vibrational energy (Hartree): 0.11417
Internal energy at 0 K (Hartree): -450.162035
Internal energy at 298.15 K (Hartree): -450.153767
Enthalpy at 298.15 K (Hartree): -450.152823
Free energy at 298.15 K (Hartree): -450.196328
Heat capacity at 298.15 K (cal/mol K): 29.431
Atomization energy at 0 K (kcal/mol): -1489.258324574
Atomization energy at 298.15 K (kcal/mol): -1497.4008813581
Atomization enthalpy at 298.15 K (kcal/mol): -1505.697805356
Atomization free energy at 298.15 K (kcal/mol): -1387.032088402