Molecule SMILES: N=COC1C2C3CN3C12
Rotational constants A, B, C (GHz): 3.84422, 1.14424, 1.02909
Dipole moment mu (Debye): 2.7865
Isotropic polarizability alpha (Bohr^3): 74.41
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 1177.9264
Zero-point vibrational energy (Hartree): 0.135837
Internal energy at 0 K (Hartree): -417.89608
Internal energy at 298.15 K (Hartree): -417.888254
Enthalpy at 298.15 K (Hartree): -417.88731
Free energy at 298.15 K (Hartree): -417.929529
Heat capacity at 298.15 K (cal/mol K): 29.317
Atomization energy at 0 K (kcal/mol): -1619.577511167
Atomization energy at 298.15 K (kcal/mol): -1629.775787435
Atomization enthalpy at 298.15 K (kcal/mol): -1639.258703443
Atomization free energy at 298.15 K (kcal/mol): -1504.066909465