Molecule SMILES: O=C1OC2CC3C1N3C2
Rotational constants A, B, C (GHz): 3.05091, 1.8579, 1.61789
Dipole moment mu (Debye): 4.3398
Isotropic polarizability alpha (Bohr^3): 67.49
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 864.2076
Zero-point vibrational energy (Hartree): 0.128217
Internal energy at 0 K (Hartree): -437.918683
Internal energy at 298.15 K (Hartree): -437.912632
Enthalpy at 298.15 K (Hartree): -437.911688
Free energy at 298.15 K (Hartree): -437.948983
Heat capacity at 298.15 K (cal/mol K): 25.087
Atomization energy at 0 K (kcal/mol): -1646.0320355891
Atomization energy at 298.15 K (kcal/mol): -1656.455587588
Atomization enthalpy at 298.15 K (kcal/mol): -1665.345507591
Atomization free energy at 298.15 K (kcal/mol): -1535.282972179