Molecule SMILES: N=COC1=CNC(=O)O1
Rotational constants A, B, C (GHz): 4.78877, 0.9723, 0.81954
Dipole moment mu (Debye): 3.0353
Isotropic polarizability alpha (Bohr^3): 64.3
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1291.2266
Zero-point vibrational energy (Hartree): 0.08899
Internal energy at 0 K (Hartree): -489.92065
Internal energy at 298.15 K (Hartree): -489.912678
Enthalpy at 298.15 K (Hartree): -489.911734
Free energy at 298.15 K (Hartree): -489.954375
Heat capacity at 298.15 K (cal/mol K): 28.023
Atomization energy at 0 K (kcal/mol): -1362.3289415991
Atomization energy at 298.15 K (kcal/mol): -1368.8801355591
Atomization enthalpy at 298.15 K (kcal/mol): -1375.9910675471
Atomization free energy at 298.15 K (kcal/mol): -1273.221408581