Molecule SMILES: N=C1NC(=O)OC=C1
Rotational constants A, B, C (GHz): 3.98261, 2.02244, 1.3413
Dipole moment mu (Debye): 1.3199
Isotropic polarizability alpha (Bohr^3): 59.97
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0411
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 825.8887
Zero-point vibrational energy (Hartree): 0.08634
Internal energy at 0 K (Hartree): -414.723125
Internal energy at 298.15 K (Hartree): -414.716935
Enthalpy at 298.15 K (Hartree): -414.71599
Free energy at 298.15 K (Hartree): -414.753641
Heat capacity at 298.15 K (cal/mol K): 23.26
Atomization energy at 0 K (kcal/mol): -1278.904130085
Atomization energy at 298.15 K (kcal/mol): -1285.684992339
Atomization enthalpy at 298.15 K (kcal/mol): -1292.202928322
Atomization free energy at 298.15 K (kcal/mol): -1197.166062763