Molecule SMILES: N=C1NCC2CC(=O)N12
Rotational constants A, B, C (GHz): 2.53372, 1.88488, 1.18278
Dipole moment mu (Debye): 6.043
Isotropic polarizability alpha (Bohr^3): 71.68
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1006.892
Zero-point vibrational energy (Hartree): 0.127129
Internal energy at 0 K (Hartree): -434.094544
Internal energy at 298.15 K (Hartree): -434.087306
Enthalpy at 298.15 K (Hartree): -434.086362
Free energy at 298.15 K (Hartree): -434.126434
Heat capacity at 298.15 K (cal/mol K): 27.892
Atomization energy at 0 K (kcal/mol): -1595.511285999
Atomization energy at 298.15 K (kcal/mol): -1605.1893573061
Atomization enthalpy at 298.15 K (kcal/mol): -1614.079277309
Atomization free energy at 298.15 K (kcal/mol): -1485.399771733