Molecule SMILES: CC1CN(C=N)C(=O)N1
Rotational constants A, B, C (GHz): 2.95675, 1.30427, 1.02561
Dipole moment mu (Debye): 5.9161
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1191.1393
Zero-point vibrational energy (Hartree): 0.149202
Internal energy at 0 K (Hartree): -435.317219
Internal energy at 298.15 K (Hartree): -435.308469
Enthalpy at 298.15 K (Hartree): -435.307525
Free energy at 298.15 K (Hartree): -435.351081
Heat capacity at 298.15 K (cal/mol K): 31.879
Atomization energy at 0 K (kcal/mol): -1734.8992326601
Atomization energy at 298.15 K (kcal/mol): -1745.4056158471
Atomization enthalpy at 298.15 K (kcal/mol): -1755.48152786
Atomization free energy at 298.15 K (kcal/mol): -1612.65420437