Molecule SMILES: CN1C(=O)CNC1=O
Rotational constants A, B, C (GHz): 3.24434, 2.26439, 1.35712
Dipole moment mu (Debye): 2.0122
Isotropic polarizability alpha (Bohr^3): 59.17
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 846.8964
Zero-point vibrational energy (Hartree): 0.108388
Internal energy at 0 K (Hartree): -415.950929
Internal energy at 298.15 K (Hartree): -415.943269
Enthalpy at 298.15 K (Hartree): -415.942324
Free energy at 298.15 K (Hartree): -415.983455
Heat capacity at 298.15 K (cal/mol K): 26.524
Atomization energy at 0 K (kcal/mol): -1421.510570407
Atomization energy at 298.15 K (kcal/mol): -1429.146099919
Atomization enthalpy at 298.15 K (kcal/mol): -1436.850027912
Atomization free energy at 298.15 K (kcal/mol): -1327.662834403