Molecule SMILES: C1OC11CN2CC=CC12
Rotational constants A, B, C (GHz): 3.76176, 1.3913, 1.18281
Dipole moment mu (Debye): 2.6341
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1061.2742
Zero-point vibrational energy (Hartree): 0.148863
Internal energy at 0 K (Hartree): -401.902719
Internal energy at 298.15 K (Hartree): -401.895532
Enthalpy at 298.15 K (Hartree): -401.894588
Free energy at 298.15 K (Hartree): -401.934497
Heat capacity at 298.15 K (cal/mol K): 28.5
Atomization energy at 0 K (kcal/mol): -1772.347714762
Atomization energy at 298.15 K (kcal/mol): -1783.8361495341
Atomization enthalpy at 298.15 K (kcal/mol): -1793.912061547
Atomization free energy at 298.15 K (kcal/mol): -1649.411171554