Molecule SMILES: NC(=O)C1OC(=N)C=C1
Rotational constants A, B, C (GHz): 3.66065, 1.21908, 0.99974
Dipole moment mu (Debye): 1.2987
Isotropic polarizability alpha (Bohr^3): 70.18
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0409
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 1139.9288
Zero-point vibrational energy (Hartree): 0.113581
Internal energy at 0 K (Hartree): -454.001956
Internal energy at 298.15 K (Hartree): -453.993995
Enthalpy at 298.15 K (Hartree): -453.993051
Free energy at 298.15 K (Hartree): -454.035009
Heat capacity at 298.15 K (cal/mol K): 29.649
Atomization energy at 0 K (kcal/mol): -1549.6824212021
Atomization energy at 298.15 K (kcal/mol): -1558.018250758
Atomization enthalpy at 298.15 K (kcal/mol): -1566.315174756
Atomization free energy at 298.15 K (kcal/mol): -1447.038264036