Molecule SMILES: N=C1OC=CC(=O)N=C1
Rotational constants A, B, C (GHz): 3.17989, 1.47646, 1.09609
Dipole moment mu (Debye): 4.1961
Isotropic polarizability alpha (Bohr^3): 70.44
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): -0.0878
HOMO-LUMO gap (Hartree): 0.1787
Electronic spatial extent r2 (Bohr^2): 1032.2113
Zero-point vibrational energy (Hartree): 0.089842
Internal energy at 0 K (Hartree): -452.76057
Internal energy at 298.15 K (Hartree): -452.753297
Enthalpy at 298.15 K (Hartree): -452.752353
Free energy at 298.15 K (Hartree): -452.79308
Heat capacity at 298.15 K (cal/mol K): 26.595
Atomization energy at 0 K (kcal/mol): -1398.553153642
Atomization energy at 298.15 K (kcal/mol): -1405.543603902
Atomization enthalpy at 298.15 K (kcal/mol): -1412.65453589
Atomization free energy at 298.15 K (kcal/mol): -1308.939220861