Molecule SMILES: C1C2OCC3C2N13
Rotational constants A, B, C (GHz): 4.72734, 3.70968, 2.95494
Dipole moment mu (Debye): 0.5751
Isotropic polarizability alpha (Bohr^3): 55.2
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 525.6907
Zero-point vibrational energy (Hartree): 0.116348
Internal energy at 0 K (Hartree): -324.521162
Internal energy at 298.15 K (Hartree): -324.5163
Enthalpy at 298.15 K (Hartree): -324.515356
Free energy at 298.15 K (Hartree): -324.549478
Heat capacity at 298.15 K (cal/mol K): 19.753
Atomization energy at 0 K (kcal/mol): -1340.955985059
Atomization energy at 298.15 K (kcal/mol): -1350.347912262
Atomization enthalpy at 298.15 K (kcal/mol): -1358.053095273
Atomization free energy at 298.15 K (kcal/mol): -1247.472204275