Molecule SMILES: C1OC2C3NC2C3O1
Rotational constants A, B, C (GHz): 4.46032, 2.33417, 1.91331
Dipole moment mu (Debye): 1.2814
Isotropic polarizability alpha (Bohr^3): 59.71
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 704.4649
Zero-point vibrational energy (Hartree): 0.122161
Internal energy at 0 K (Hartree): -399.719784
Internal energy at 298.15 K (Hartree): -399.714365
Enthalpy at 298.15 K (Hartree): -399.713421
Free energy at 298.15 K (Hartree): -399.74907
Heat capacity at 298.15 K (cal/mol K): 22.315
Atomization energy at 0 K (kcal/mol): -1425.069173946
Atomization energy at 298.15 K (kcal/mol): -1435.00013138
Atomization enthalpy at 298.15 K (kcal/mol): -1443.297682887
Atomization free energy at 298.15 K (kcal/mol): -1322.810934815