Molecule SMILES: NC(=O)C1NC1C1CN1
Rotational constants A, B, C (GHz): 2.94525, 1.16123, 1.07155
Dipole moment mu (Debye): 3.9379
Isotropic polarizability alpha (Bohr^3): 71.98
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1193.6322
Zero-point vibrational energy (Hartree): 0.148889
Internal energy at 0 K (Hartree): -435.24151
Internal energy at 298.15 K (Hartree): -435.232651
Enthalpy at 298.15 K (Hartree): -435.231706
Free energy at 298.15 K (Hartree): -435.276068
Heat capacity at 298.15 K (cal/mol K): 32.57
Atomization energy at 0 K (kcal/mol): -1687.391153779
Atomization energy at 298.15 K (kcal/mol): -1697.829138485
Atomization enthalpy at 298.15 K (kcal/mol): -1707.904422989
Atomization free energy at 298.15 K (kcal/mol): -1565.582871753