Molecule SMILES: NC1=NCC(=O)C11CN1
Rotational constants A, B, C (GHz): 2.32796, 1.93064, 1.15091
Dipole moment mu (Debye): 4.404
Isotropic polarizability alpha (Bohr^3): 71.67
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0339
HOMO-LUMO gap (Hartree): 0.1967
Electronic spatial extent r2 (Bohr^2): 1027.6968
Zero-point vibrational energy (Hartree): 0.125626
Internal energy at 0 K (Hartree): -434.07141
Internal energy at 298.15 K (Hartree): -434.063493
Enthalpy at 298.15 K (Hartree): -434.062549
Free energy at 298.15 K (Hartree): -434.103834
Heat capacity at 298.15 K (cal/mol K): 30.209
Atomization energy at 0 K (kcal/mol): -1580.994492793
Atomization energy at 298.15 K (kcal/mol): -1590.246485489
Atomization enthalpy at 298.15 K (kcal/mol): -1599.136405492
Atomization free energy at 298.15 K (kcal/mol): -1471.218068333