Molecule SMILES: N=C1CC2COC(=O)N12
Rotational constants A, B, C (GHz): 2.56301, 1.94803, 1.21325
Dipole moment mu (Debye): 4.8441
Isotropic polarizability alpha (Bohr^3): 66.49
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): -0.0048
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 972.3337
Zero-point vibrational energy (Hartree): 0.114795
Internal energy at 0 K (Hartree): -453.977803
Internal energy at 298.15 K (Hartree): -453.970733
Enthalpy at 298.15 K (Hartree): -453.969788
Free energy at 298.15 K (Hartree): -454.009845
Heat capacity at 298.15 K (cal/mol K): 26.435
Atomization energy at 0 K (kcal/mol): -1534.5261963251
Atomization energy at 298.15 K (kcal/mol): -1543.4211364
Atomization enthalpy at 298.15 K (kcal/mol): -1551.717432889
Atomization free energy at 298.15 K (kcal/mol): -1431.24762756