Molecule SMILES: C1OC2C3NC3C=C12
Rotational constants A, B, C (GHz): 4.48114, 2.17869, 1.7778
Dipole moment mu (Debye): 2.2988
Isotropic polarizability alpha (Bohr^3): 66.49
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 745.7434
Zero-point vibrational energy (Hartree): 0.121247
Internal energy at 0 K (Hartree): -362.584115
Internal energy at 298.15 K (Hartree): -362.578293
Enthalpy at 298.15 K (Hartree): -362.577349
Free energy at 298.15 K (Hartree): -362.613834
Heat capacity at 298.15 K (cal/mol K): 23.444
Atomization energy at 0 K (kcal/mol): -1476.611508188
Atomization energy at 298.15 K (kcal/mol): -1486.290207004
Atomization enthalpy at 298.15 K (kcal/mol): -1494.587758511
Atomization free energy at 298.15 K (kcal/mol): -1374.881004126