Molecule SMILES: C(CO)NC(=O)C(=N)N
Rotational constants A, B, C (GHz): 3.18198, 0.88515, 0.77079
Dipole moment mu (Debye): 2.5431
Isotropic polarizability alpha (Bohr^3): 71.64
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1492.6139
Zero-point vibrational energy (Hartree): 0.147653
Internal energy at 0 K (Hartree): -472.443676
Internal energy at 298.15 K (Hartree): -472.433561
Enthalpy at 298.15 K (Hartree): -472.432617
Free energy at 298.15 K (Hartree): -472.480282
Heat capacity at 298.15 K (cal/mol K): 35.755
Atomization energy at 0 K (kcal/mol): -1677.57628551
Atomization energy at 298.15 K (kcal/mol): -1687.225491403
Atomization enthalpy at 298.15 K (kcal/mol): -1697.301403416
Atomization free energy at 298.15 K (kcal/mol): -1556.797118244