Molecule SMILES: CC(C#N)C12CCC1O2
Rotational constants A, B, C (GHz): 2.69451, 1.30518, 1.079
Dipole moment mu (Debye): 2.1935
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 1170.7999
Zero-point vibrational energy (Hartree): 0.146778
Internal energy at 0 K (Hartree): -401.930819
Internal energy at 298.15 K (Hartree): -401.922116
Enthalpy at 298.15 K (Hartree): -401.921172
Free energy at 298.15 K (Hartree): -401.964584
Heat capacity at 298.15 K (cal/mol K): 32.139
Atomization energy at 0 K (kcal/mol): -1789.980717662
Atomization energy at 298.15 K (kcal/mol): -1800.5178487901
Atomization enthalpy at 298.15 K (kcal/mol): -1810.593760803
Atomization free energy at 298.15 K (kcal/mol): -1668.291034837