Molecule SMILES: CC(=O)n1cc(nn1)N
Rotational constants A, B, C (GHz): 4.51018, 1.10234, 0.89153
Dipole moment mu (Debye): 1.6833
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): -0.0559
HOMO-LUMO gap (Hartree): 0.1674
Electronic spatial extent r2 (Bohr^2): 1239.2354
Zero-point vibrational energy (Hartree): 0.112764
Internal energy at 0 K (Hartree): -450.152932
Internal energy at 298.15 K (Hartree): -450.14453
Enthalpy at 298.15 K (Hartree): -450.143586
Free energy at 298.15 K (Hartree): -450.186311
Heat capacity at 298.15 K (cal/mol K): 30.319
Atomization energy at 0 K (kcal/mol): -1483.5461101471
Atomization energy at 298.15 K (kcal/mol): -1491.604580725
Atomization enthalpy at 298.15 K (kcal/mol): -1499.901504723
Atomization free energy at 298.15 K (kcal/mol): -1380.746330749