Molecule SMILES: O=C1NC2C3OC3C2N1
Rotational constants A, B, C (GHz): 3.51543, 1.56154, 1.4992
Dipole moment mu (Debye): 4.9947
Isotropic polarizability alpha (Bohr^3): 63.69
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0593
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 898.8622
Zero-point vibrational energy (Hartree): 0.115145
Internal energy at 0 K (Hartree): -453.945126
Internal energy at 298.15 K (Hartree): -453.938509
Enthalpy at 298.15 K (Hartree): -453.937565
Free energy at 298.15 K (Hartree): -453.976065
Heat capacity at 298.15 K (cal/mol K): 26.432
Atomization energy at 0 K (kcal/mol): -1514.0210847321
Atomization energy at 298.15 K (kcal/mol): -1523.2002863841
Atomization enthalpy at 298.15 K (kcal/mol): -1531.497210382
Atomization free energy at 298.15 K (kcal/mol): -1410.05037354