Molecule SMILES: CN1C(=N)NCC1=O
Rotational constants A, B, C (GHz): 3.21994, 2.26204, 1.35385
Dipole moment mu (Debye): 2.9742
Isotropic polarizability alpha (Bohr^3): 64.65
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 865.1793
Zero-point vibrational energy (Hartree): 0.12082
Internal energy at 0 K (Hartree): -396.042576
Internal energy at 298.15 K (Hartree): -396.035026
Enthalpy at 298.15 K (Hartree): -396.034082
Free energy at 298.15 K (Hartree): -396.074471
Heat capacity at 298.15 K (cal/mol K): 27.343
Atomization energy at 0 K (kcal/mol): -1466.748949235
Atomization energy at 298.15 K (kcal/mol): -1475.342057481
Atomization enthalpy at 298.15 K (kcal/mol): -1483.639608988
Atomization free energy at 298.15 K (kcal/mol): -1365.767690919