Molecule SMILES: N=C1CN=COC(=O)N1
Rotational constants A, B, C (GHz): 2.50574, 1.76495, 1.09628
Dipole moment mu (Debye): 0.5118
Isotropic polarizability alpha (Bohr^3): 66.12
HOMO energy (Hartree): -0.2761
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1025.9302
Zero-point vibrational energy (Hartree): 0.102966
Internal energy at 0 K (Hartree): -470.047415
Internal energy at 298.15 K (Hartree): -470.040027
Enthalpy at 298.15 K (Hartree): -470.039083
Free energy at 298.15 K (Hartree): -470.079798
Heat capacity at 298.15 K (cal/mol K): 27.206
Atomization energy at 0 K (kcal/mol): -1429.604181489
Atomization energy at 298.15 K (kcal/mol): -1437.410393449
Atomization enthalpy at 298.15 K (kcal/mol): -1445.114321442
Atomization free energy at 298.15 K (kcal/mol): -1332.91696726