Molecule SMILES: CNC1=CC(=O)NCC1
Rotational constants A, B, C (GHz): 2.75172, 1.23083, 0.87551
Dipole moment mu (Debye): 5.9912
Isotropic polarizability alpha (Bohr^3): 82.45
HOMO energy (Hartree): -0.2066
LUMO energy (Hartree): 0
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 1317.2735
Zero-point vibrational energy (Hartree): 0.161589
Internal energy at 0 K (Hartree): -419.261548
Internal energy at 298.15 K (Hartree): -419.25269
Enthalpy at 298.15 K (Hartree): -419.251746
Free energy at 298.15 K (Hartree): -419.295023
Heat capacity at 298.15 K (cal/mol K): 33.146
Atomization energy at 0 K (kcal/mol): -1848.569350465
Atomization energy at 298.15 K (kcal/mol): -1859.897142933
Atomization enthalpy at 298.15 K (kcal/mol): -1870.566050951
Atomization free energy at 298.15 K (kcal/mol): -1719.704102225