Molecule SMILES: C1C(=O)NC(=N1)C(=O)N
Rotational constants A, B, C (GHz): 4.10474, 1.12038, 0.88496
Dipole moment mu (Debye): 3.4777
Isotropic polarizability alpha (Bohr^3): 64.6
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0574
HOMO-LUMO gap (Hartree): 0.1999
Electronic spatial extent r2 (Bohr^2): 1208.7322
Zero-point vibrational energy (Hartree): 0.102178
Internal energy at 0 K (Hartree): -470.094536
Internal energy at 298.15 K (Hartree): -470.086573
Enthalpy at 298.15 K (Hartree): -470.085629
Free energy at 298.15 K (Hartree): -470.127415
Heat capacity at 298.15 K (cal/mol K): 29.203
Atomization energy at 0 K (kcal/mol): -1459.173033078
Atomization energy at 298.15 K (kcal/mol): -1466.618427363
Atomization enthalpy at 298.15 K (kcal/mol): -1474.322355356
Atomization free energy at 298.15 K (kcal/mol): -1362.797063313