Molecule SMILES: CCNC(=O)N
Rotational constants A, B, C (GHz): 8.47929, 1.99776, 1.7207
Dipole moment mu (Debye): 3.5648
Isotropic polarizability alpha (Bohr^3): 50.96
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0598
HOMO-LUMO gap (Hartree): 0.3025
Electronic spatial extent r2 (Bohr^2): 719.1944
Zero-point vibrational energy (Hartree): 0.120088
Internal energy at 0 K (Hartree): -303.795699
Internal energy at 298.15 K (Hartree): -303.788437
Enthalpy at 298.15 K (Hartree): -303.787493
Free energy at 298.15 K (Hartree): -303.827496
Heat capacity at 298.15 K (cal/mol K): 25.169
Atomization energy at 0 K (kcal/mol): -1268.131683082
Atomization energy at 298.15 K (kcal/mol): -1276.016333667
Atomization enthalpy at 298.15 K (kcal/mol): -1283.722144187
Atomization free energy at 298.15 K (kcal/mol): -1178.965791727