Molecule SMILES: C1C(=O)CN=C(N1)C=O
Rotational constants A, B, C (GHz): 4.47181, 1.05825, 0.87242
Dipole moment mu (Debye): 0.9946
Isotropic polarizability alpha (Bohr^3): 69.76
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0731
HOMO-LUMO gap (Hartree): 0.1702
Electronic spatial extent r2 (Bohr^2): 1234.6171
Zero-point vibrational energy (Hartree): 0.112757
Internal energy at 0 K (Hartree): -453.98223
Internal energy at 298.15 K (Hartree): -453.974138
Enthalpy at 298.15 K (Hartree): -453.973194
Free energy at 298.15 K (Hartree): -454.015989
Heat capacity at 298.15 K (cal/mol K): 28.853
Atomization energy at 0 K (kcal/mol): -1537.3041786681
Atomization energy at 298.15 K (kcal/mol): -1545.557804545
Atomization enthalpy at 298.15 K (kcal/mol): -1553.854728543
Atomization free energy at 298.15 K (kcal/mol): -1435.103042856