Molecule SMILES: NC(=O)C1OC1C(N)=O
Rotational constants A, B, C (GHz): 2.45208, 1.4054, 1.19727
Dipole moment mu (Debye): 1.3049
Isotropic polarizability alpha (Bohr^3): 61.19
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): 0
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1061.3914
Zero-point vibrational energy (Hartree): 0.11192
Internal energy at 0 K (Hartree): -491.120202
Internal energy at 298.15 K (Hartree): -491.111311
Enthalpy at 298.15 K (Hartree): -491.110367
Free energy at 298.15 K (Hartree): -491.154856
Heat capacity at 298.15 K (cal/mol K): 32.095
Atomization energy at 0 K (kcal/mol): -1487.2069976531
Atomization energy at 298.15 K (kcal/mol): -1494.95861633
Atomization enthalpy at 298.15 K (kcal/mol): -1503.255540328
Atomization free energy at 298.15 K (kcal/mol): -1385.311458724