Molecule SMILES: C1C(=O)CNC(=O)N1
Rotational constants A, B, C (GHz): 4.96959, 1.58476, 1.24703
Dipole moment mu (Debye): 1.0247
Isotropic polarizability alpha (Bohr^3): 58.02
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 900.8022
Zero-point vibrational energy (Hartree): 0.109304
Internal energy at 0 K (Hartree): -415.920465
Internal energy at 298.15 K (Hartree): -415.91347
Enthalpy at 298.15 K (Hartree): -415.912525
Free energy at 298.15 K (Hartree): -415.952118
Heat capacity at 298.15 K (cal/mol K): 25.687
Atomization energy at 0 K (kcal/mol): -1402.394136231
Atomization energy at 298.15 K (kcal/mol): -1410.4469592281
Atomization enthalpy at 298.15 K (kcal/mol): -1418.1508872211
Atomization free energy at 298.15 K (kcal/mol): -1307.99858487