Molecule SMILES: NC1CNC(=O)NC1=O
Rotational constants A, B, C (GHz): 3.00199, 1.38649, 0.9774
Dipole moment mu (Debye): 2.6085
Isotropic polarizability alpha (Bohr^3): 66.39
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 1138.9373
Zero-point vibrational energy (Hartree): 0.127534
Internal energy at 0 K (Hartree): -471.286685
Internal energy at 298.15 K (Hartree): -471.278523
Enthalpy at 298.15 K (Hartree): -471.277579
Free energy at 298.15 K (Hartree): -471.319582
Heat capacity at 298.15 K (cal/mol K): 30.359
Atomization energy at 0 K (kcal/mol): -1579.405640005
Atomization energy at 298.15 K (kcal/mol): -1588.503265487
Atomization enthalpy at 298.15 K (kcal/mol): -1597.39318549
Atomization free energy at 298.15 K (kcal/mol): -1469.67000363