Molecule SMILES: N=C1OC2=C(NCC2)O1
Rotational constants A, B, C (GHz): 4.68916, 1.31184, 1.04432
Dipole moment mu (Debye): 4.6358
Isotropic polarizability alpha (Bohr^3): 69.11
HOMO energy (Hartree): -0.1916
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1086.0898
Zero-point vibrational energy (Hartree): 0.115363
Internal energy at 0 K (Hartree): -453.942016
Internal energy at 298.15 K (Hartree): -453.935062
Enthalpy at 298.15 K (Hartree): -453.934118
Free energy at 298.15 K (Hartree): -453.973497
Heat capacity at 298.15 K (cal/mol K): 26.765
Atomization energy at 0 K (kcal/mol): -1512.069531742
Atomization energy at 298.15 K (kcal/mol): -1521.0372628611
Atomization enthalpy at 298.15 K (kcal/mol): -1529.334186859
Atomization free energy at 298.15 K (kcal/mol): -1408.438930428