Molecule SMILES: CC1CN=CNC(=O)N1
Rotational constants A, B, C (GHz): 2.23676, 1.66131, 0.99661
Dipole moment mu (Debye): 2.0195
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 1168.9111
Zero-point vibrational energy (Hartree): 0.150466
Internal energy at 0 K (Hartree): -435.322886
Internal energy at 298.15 K (Hartree): -435.314509
Enthalpy at 298.15 K (Hartree): -435.313565
Free energy at 298.15 K (Hartree): -435.356121
Heat capacity at 298.15 K (cal/mol K): 31.445
Atomization energy at 0 K (kcal/mol): -1738.455326163
Atomization energy at 298.15 K (kcal/mol): -1749.195770207
Atomization enthalpy at 298.15 K (kcal/mol): -1759.27168222
Atomization free energy at 298.15 K (kcal/mol): -1615.81684973