Molecule SMILES: N=C1OCC2C(C=O)N12
Rotational constants A, B, C (GHz): 2.39037, 1.85732, 1.63734
Dipole moment mu (Debye): 4.4068
Isotropic polarizability alpha (Bohr^3): 67.68
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): -0.0561
HOMO-LUMO gap (Hartree): 0.2002
Electronic spatial extent r2 (Bohr^2): 895.7844
Zero-point vibrational energy (Hartree): 0.113194
Internal energy at 0 K (Hartree): -453.9323
Internal energy at 298.15 K (Hartree): -453.924903
Enthalpy at 298.15 K (Hartree): -453.923959
Free energy at 298.15 K (Hartree): -453.964374
Heat capacity at 298.15 K (cal/mol K): 27.361
Atomization energy at 0 K (kcal/mol): -1505.9726542981
Atomization energy at 298.15 K (kcal/mol): -1514.6623989301
Atomization enthalpy at 298.15 K (kcal/mol): -1522.959322928
Atomization free energy at 298.15 K (kcal/mol): -1402.714165821