Molecule SMILES: N=C1OC2=C(CNC2)O1
Rotational constants A, B, C (GHz): 4.72995, 1.27696, 1.02323
Dipole moment mu (Debye): 3.4041
Isotropic polarizability alpha (Bohr^3): 68.65
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 1100.3408
Zero-point vibrational energy (Hartree): 0.115395
Internal energy at 0 K (Hartree): -453.938796
Internal energy at 298.15 K (Hartree): -453.931726
Enthalpy at 298.15 K (Hartree): -453.930782
Free energy at 298.15 K (Hartree): -453.970559
Heat capacity at 298.15 K (cal/mol K): 26.74
Atomization energy at 0 K (kcal/mol): -1510.0489527621
Atomization energy at 298.15 K (kcal/mol): -1518.9438928371
Atomization enthalpy at 298.15 K (kcal/mol): -1527.240816835
Atomization free energy at 298.15 K (kcal/mol): -1406.595308986