Molecule SMILES: CN1C(=O)CN=C1C=O
Rotational constants A, B, C (GHz): 3.04647, 1.4403, 0.98999
Dipole moment mu (Debye): 0.813
Isotropic polarizability alpha (Bohr^3): 69.49
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.0891
HOMO-LUMO gap (Hartree): 0.1691
Electronic spatial extent r2 (Bohr^2): 1114.0595
Zero-point vibrational energy (Hartree): 0.112324
Internal energy at 0 K (Hartree): -454.002734
Internal energy at 298.15 K (Hartree): -453.994424
Enthalpy at 298.15 K (Hartree): -453.993479
Free energy at 298.15 K (Hartree): -454.036014
Heat capacity at 298.15 K (cal/mol K): 29.289
Atomization energy at 0 K (kcal/mol): -1550.170623204
Atomization energy at 298.15 K (kcal/mol): -1558.287452119
Atomization enthalpy at 298.15 K (kcal/mol): -1566.583748608
Atomization free energy at 298.15 K (kcal/mol): -1447.668910581