Molecule SMILES: N=C1OC(=O)OC=C1
Rotational constants A, B, C (GHz): 3.96172, 2.11789, 1.3801
Dipole moment mu (Debye): 2.9145
Isotropic polarizability alpha (Bohr^3): 56.37
HOMO energy (Hartree): -0.2726
LUMO energy (Hartree): -0.0571
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 796.8281
Zero-point vibrational energy (Hartree): 0.073048
Internal energy at 0 K (Hartree): -434.591172
Internal energy at 298.15 K (Hartree): -434.585027
Enthalpy at 298.15 K (Hartree): -434.584083
Free energy at 298.15 K (Hartree): -434.621848
Heat capacity at 298.15 K (cal/mol K): 22.407
Atomization energy at 0 K (kcal/mol): -1208.373373503
Atomization energy at 298.15 K (kcal/mol): -1214.293920918
Atomization enthalpy at 298.15 K (kcal/mol): -1220.219488405
Atomization free energy at 298.15 K (kcal/mol): -1133.473271754