Molecule SMILES: CC1(C)C(=O)CC11CN1
Rotational constants A, B, C (GHz): 2.39356, 1.46952, 1.24683
Dipole moment mu (Debye): 2.5713
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1116.2147
Zero-point vibrational energy (Hartree): 0.168618
Internal energy at 0 K (Hartree): -403.134886
Internal energy at 298.15 K (Hartree): -403.12545
Enthalpy at 298.15 K (Hartree): -403.124506
Free energy at 298.15 K (Hartree): -403.169265
Heat capacity at 298.15 K (cal/mol K): 35.444
Atomization energy at 0 K (kcal/mol): -1917.6919768511
Atomization energy at 298.15 K (kcal/mol): -1929.54624937
Atomization enthalpy at 298.15 K (kcal/mol): -1940.808153393
Atomization free energy at 298.15 K (kcal/mol): -1783.01662278