Molecule SMILES: C1C(=O)CN1C(=O)N
Rotational constants A, B, C (GHz): 5.40803, 1.32427, 1.10557
Dipole moment mu (Debye): 3.3508
Isotropic polarizability alpha (Bohr^3): 59.48
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1000.972
Zero-point vibrational energy (Hartree): 0.106901
Internal energy at 0 K (Hartree): -415.89311
Internal energy at 298.15 K (Hartree): -415.885561
Enthalpy at 298.15 K (Hartree): -415.884616
Free energy at 298.15 K (Hartree): -415.925317
Heat capacity at 298.15 K (cal/mol K): 27.393
Atomization energy at 0 K (kcal/mol): -1385.228627536
Atomization energy at 298.15 K (kcal/mol): -1392.933810547
Atomization enthalpy at 298.15 K (kcal/mol): -1400.63773854
Atomization free energy at 298.15 K (kcal/mol): -1291.180716161