Molecule SMILES: CC(=NO)CNC(=O)N
Rotational constants A, B, C (GHz): 3.92448, 0.76771, 0.73256
Dipole moment mu (Debye): 3.2312
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1560.4805
Zero-point vibrational energy (Hartree): 0.146242
Internal energy at 0 K (Hartree): -472.407195
Internal energy at 298.15 K (Hartree): -472.396892
Enthalpy at 298.15 K (Hartree): -472.395948
Free energy at 298.15 K (Hartree): -472.443381
Heat capacity at 298.15 K (cal/mol K): 36.694
Atomization energy at 0 K (kcal/mol): -1654.684129681
Atomization energy at 298.15 K (kcal/mol): -1664.215363882
Atomization enthalpy at 298.15 K (kcal/mol): -1674.291275895
Atomization free energy at 298.15 K (kcal/mol): -1533.641408635