Molecule SMILES: CNC(=O)C(N)C(N)=O
Rotational constants A, B, C (GHz): 2.6812, 1.14035, 0.91072
Dipole moment mu (Debye): 5.524
Isotropic polarizability alpha (Bohr^3): 70.11
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 1308.2798
Zero-point vibrational energy (Hartree): 0.147616
Internal energy at 0 K (Hartree): -472.46122
Internal energy at 298.15 K (Hartree): -472.450966
Enthalpy at 298.15 K (Hartree): -472.450022
Free energy at 298.15 K (Hartree): -472.497058
Heat capacity at 298.15 K (cal/mol K): 36.254
Atomization energy at 0 K (kcal/mol): -1688.5853034061
Atomization energy at 298.15 K (kcal/mol): -1698.147285548
Atomization enthalpy at 298.15 K (kcal/mol): -1708.223197561
Atomization free energy at 298.15 K (kcal/mol): -1567.324209228