Molecule SMILES: CN1C(=O)C2NC2C1=O
Rotational constants A, B, C (GHz): 2.22001, 2.11825, 1.18525
Dipole moment mu (Debye): 2.365
Isotropic polarizability alpha (Bohr^3): 66.8
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 993.5132
Zero-point vibrational energy (Hartree): 0.113779
Internal energy at 0 K (Hartree): -453.989505
Internal energy at 298.15 K (Hartree): -453.981653
Enthalpy at 298.15 K (Hartree): -453.980709
Free energy at 298.15 K (Hartree): -454.022792
Heat capacity at 298.15 K (cal/mol K): 28.304
Atomization energy at 0 K (kcal/mol): -1541.869306643
Atomization energy at 298.15 K (kcal/mol): -1550.27353468
Atomization enthalpy at 298.15 K (kcal/mol): -1558.570458678
Atomization free energy at 298.15 K (kcal/mol): -1439.371986583