Molecule SMILES: CC(=O)c1c(nn[nH]1)N
Rotational constants A, B, C (GHz): 2.78175, 1.54048, 0.99822
Dipole moment mu (Debye): 2.7154
Isotropic polarizability alpha (Bohr^3): 72.58
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): -0.0561
HOMO-LUMO gap (Hartree): 0.1645
Electronic spatial extent r2 (Bohr^2): 1114.5489
Zero-point vibrational energy (Hartree): 0.113182
Internal energy at 0 K (Hartree): -450.153784
Internal energy at 298.15 K (Hartree): -450.145382
Enthalpy at 298.15 K (Hartree): -450.144438
Free energy at 298.15 K (Hartree): -450.186932
Heat capacity at 298.15 K (cal/mol K): 30.691
Atomization energy at 0 K (kcal/mol): -1484.080747815
Atomization energy at 298.15 K (kcal/mol): -1492.139218393
Atomization enthalpy at 298.15 K (kcal/mol): -1500.436142391
Atomization free energy at 298.15 K (kcal/mol): -1381.136013838