Molecule SMILES: CN=C1CN(C(=O)N1)C
Rotational constants A, B, C (GHz): 3.59747, 1.12348, 0.87018
Dipole moment mu (Debye): 1.2795
Isotropic polarizability alpha (Bohr^3): 77.68
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1323.4808
Zero-point vibrational energy (Hartree): 0.147825
Internal energy at 0 K (Hartree): -435.329579
Internal energy at 298.15 K (Hartree): -435.32007
Enthalpy at 298.15 K (Hartree): -435.319126
Free energy at 298.15 K (Hartree): -435.364567
Heat capacity at 298.15 K (cal/mol K): 32.959
Atomization energy at 0 K (kcal/mol): -1742.6552439001
Atomization energy at 298.15 K (kcal/mol): -1752.685347756
Atomization enthalpy at 298.15 K (kcal/mol): -1762.761259769
Atomization free energy at 298.15 K (kcal/mol): -1621.116790744