Molecule SMILES: COCC1CC2CN12
Rotational constants A, B, C (GHz): 5.5926, 1.12518, 1.0523
Dipole moment mu (Debye): 1.6346
Isotropic polarizability alpha (Bohr^3): 71.79
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 1174.9575
Zero-point vibrational energy (Hartree): 0.165584
Internal energy at 0 K (Hartree): -364.997107
Internal energy at 298.15 K (Hartree): -364.988996
Enthalpy at 298.15 K (Hartree): -364.988052
Free energy at 298.15 K (Hartree): -365.030112
Heat capacity at 298.15 K (cal/mol K): 29.608
Atomization energy at 0 K (kcal/mol): -1735.0824652881
Atomization energy at 298.15 K (kcal/mol): -1746.879006979
Atomization enthalpy at 298.15 K (kcal/mol): -1757.548542506
Atomization free energy at 298.15 K (kcal/mol): -1608.672032256