Molecule SMILES: N=C1COC(=O)N1C=O
Rotational constants A, B, C (GHz): 2.4109, 1.82369, 1.04516
Dipole moment mu (Debye): 3.8825
Isotropic polarizability alpha (Bohr^3): 61.69
HOMO energy (Hartree): -0.287
LUMO energy (Hartree): -0.0546
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1036.5802
Zero-point vibrational energy (Hartree): 0.089472
Internal energy at 0 K (Hartree): -489.949514
Internal energy at 298.15 K (Hartree): -489.94183
Enthalpy at 298.15 K (Hartree): -489.940885
Free energy at 298.15 K (Hartree): -489.982538
Heat capacity at 298.15 K (cal/mol K): 26.864
Atomization energy at 0 K (kcal/mol): -1380.4413613751
Atomization energy at 298.15 K (kcal/mol): -1387.173277927
Atomization enthalpy at 298.15 K (kcal/mol): -1394.283582406
Atomization free energy at 298.15 K (kcal/mol): -1290.893944548