Molecule SMILES: OC1C(O)C(=N)NC1=N
Rotational constants A, B, C (GHz): 2.53285, 1.60203, 1.12365
Dipole moment mu (Debye): 3.9734
Isotropic polarizability alpha (Bohr^3): 69.65
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0103
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1062.3592
Zero-point vibrational energy (Hartree): 0.125307
Internal energy at 0 K (Hartree): -471.218753
Internal energy at 298.15 K (Hartree): -471.210379
Enthalpy at 298.15 K (Hartree): -471.209435
Free energy at 298.15 K (Hartree): -471.251633
Heat capacity at 298.15 K (cal/mol K): 31.74
Atomization energy at 0 K (kcal/mol): -1536.777698617
Atomization energy at 298.15 K (kcal/mol): -1545.742292191
Atomization enthalpy at 298.15 K (kcal/mol): -1554.632212194
Atomization free energy at 298.15 K (kcal/mol): -1427.031394589