Molecule SMILES: CNC(=O)c1conn1
Rotational constants A, B, C (GHz): 4.52516, 1.04091, 0.8508
Dipole moment mu (Debye): 1.47
Isotropic polarizability alpha (Bohr^3): 66.68
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): -0.0558
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1271.9308
Zero-point vibrational energy (Hartree): 0.100781
Internal energy at 0 K (Hartree): -470.014192
Internal energy at 298.15 K (Hartree): -470.005951
Enthalpy at 298.15 K (Hartree): -470.005007
Free energy at 298.15 K (Hartree): -470.047963
Heat capacity at 298.15 K (cal/mol K): 28.49
Atomization energy at 0 K (kcal/mol): -1408.756449982
Atomization energy at 298.15 K (kcal/mol): -1416.027396765
Atomization enthalpy at 298.15 K (kcal/mol): -1423.731324758
Atomization free energy at 298.15 K (kcal/mol): -1312.940218245