Molecule SMILES: N=C1OC(C=O)C2NC12
Rotational constants A, B, C (GHz): 3.5419, 1.28894, 1.04496
Dipole moment mu (Debye): 2.4093
Isotropic polarizability alpha (Bohr^3): 67.43
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1097.9324
Zero-point vibrational energy (Hartree): 0.112985
Internal energy at 0 K (Hartree): -453.933682
Internal energy at 298.15 K (Hartree): -453.926079
Enthalpy at 298.15 K (Hartree): -453.925135
Free energy at 298.15 K (Hartree): -453.966606
Heat capacity at 298.15 K (cal/mol K): 27.928
Atomization energy at 0 K (kcal/mol): -1506.839871736
Atomization energy at 298.15 K (kcal/mol): -1515.400349514
Atomization enthalpy at 298.15 K (kcal/mol): -1523.697273512
Atomization free energy at 298.15 K (kcal/mol): -1404.114765909