Molecule SMILES: O=C1OC2C3NC(=C1)C23
Rotational constants A, B, C (GHz): 4.02276, 1.60463, 1.31209
Dipole moment mu (Debye): 4.8643
Isotropic polarizability alpha (Bohr^3): 68.41
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0724
HOMO-LUMO gap (Hartree): 0.1693
Electronic spatial extent r2 (Bohr^2): 912.5849
Zero-point vibrational energy (Hartree): 0.101615
Internal energy at 0 K (Hartree): -436.589944
Internal energy at 298.15 K (Hartree): -436.583607
Enthalpy at 298.15 K (Hartree): -436.582662
Free energy at 298.15 K (Hartree): -436.620603
Heat capacity at 298.15 K (cal/mol K): 25.499
Atomization energy at 0 K (kcal/mol): -1440.0879743521
Atomization energy at 298.15 K (kcal/mol): -1448.554953289
Atomization enthalpy at 298.15 K (kcal/mol): -1456.258253773
Atomization free energy at 298.15 K (kcal/mol): -1342.935148445