Molecule SMILES: CCC1(O)CC2CN2C1
Rotational constants A, B, C (GHz): 2.81151, 1.26756, 1.1488
Dipole moment mu (Debye): 1.937
Isotropic polarizability alpha (Bohr^3): 80.58
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.2898
Electronic spatial extent r2 (Bohr^2): 1200.1781
Zero-point vibrational energy (Hartree): 0.194647
Internal energy at 0 K (Hartree): -404.330107
Internal energy at 298.15 K (Hartree): -404.321148
Enthalpy at 298.15 K (Hartree): -404.320204
Free energy at 298.15 K (Hartree): -404.363367
Heat capacity at 298.15 K (cal/mol K): 35.346
Atomization energy at 0 K (kcal/mol): -2039.8522914261
Atomization energy at 298.15 K (kcal/mol): -2053.782991226
Atomization enthalpy at 298.15 K (kcal/mol): -2066.230887259
Atomization free energy at 298.15 K (kcal/mol): -1891.103793012