Molecule SMILES: C1OC11C2C3CCN2C13
Rotational constants A, B, C (GHz): 4.82375, 1.33519, 1.21521
Dipole moment mu (Debye): 3.1925
Isotropic polarizability alpha (Bohr^3): 76.16
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0886
HOMO-LUMO gap (Hartree): 0.3239
Electronic spatial extent r2 (Bohr^2): 1044.8525
Zero-point vibrational energy (Hartree): 0.149446
Internal energy at 0 K (Hartree): -401.85674
Internal energy at 298.15 K (Hartree): -401.850096
Enthalpy at 298.15 K (Hartree): -401.849152
Free energy at 298.15 K (Hartree): -401.887523
Heat capacity at 298.15 K (cal/mol K): 27.484
Atomization energy at 0 K (kcal/mol): -1743.4954784511
Atomization energy at 298.15 K (kcal/mol): -1755.3246506101
Atomization enthalpy at 298.15 K (kcal/mol): -1765.400562623
Atomization free energy at 298.15 K (kcal/mol): -1619.9345637881