Molecule SMILES: CC(=O)n1cnc(n1)N
Rotational constants A, B, C (GHz): 4.1403, 1.16454, 0.91461
Dipole moment mu (Debye): 2.6117
Isotropic polarizability alpha (Bohr^3): 71.26
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): -0.0451
HOMO-LUMO gap (Hartree): 0.1849
Electronic spatial extent r2 (Bohr^2): 1206.688
Zero-point vibrational energy (Hartree): 0.113726
Internal energy at 0 K (Hartree): -450.187313
Internal energy at 298.15 K (Hartree): -450.179086
Enthalpy at 298.15 K (Hartree): -450.178142
Free energy at 298.15 K (Hartree): -450.220393
Heat capacity at 298.15 K (cal/mol K): 29.934
Atomization energy at 0 K (kcal/mol): -1505.120497076
Atomization energy at 298.15 K (kcal/mol): -1513.288781729
Atomization enthalpy at 298.15 K (kcal/mol): -1521.585705727
Atomization free energy at 298.15 K (kcal/mol): -1402.133092487