Molecule SMILES: CC1(O)CC2C1C1CN21
Rotational constants A, B, C (GHz): 3.1818, 1.49727, 1.3452
Dipole moment mu (Debye): 2.6272
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.2817
Electronic spatial extent r2 (Bohr^2): 1035.6923
Zero-point vibrational energy (Hartree): 0.170876
Internal energy at 0 K (Hartree): -403.073822
Internal energy at 298.15 K (Hartree): -403.065843
Enthalpy at 298.15 K (Hartree): -403.064898
Free energy at 298.15 K (Hartree): -403.105574
Heat capacity at 298.15 K (cal/mol K): 32.79
Atomization energy at 0 K (kcal/mol): -1879.3737672751
Atomization energy at 298.15 K (kcal/mol): -1892.142320407
Atomization enthalpy at 298.15 K (kcal/mol): -1903.403596921
Atomization free energy at 298.15 K (kcal/mol): -1743.049947061