Molecule SMILES: CC1=CCC(=O)C11CN1
Rotational constants A, B, C (GHz): 2.30294, 1.84392, 1.12063
Dipole moment mu (Debye): 4.1612
Isotropic polarizability alpha (Bohr^3): 79.49
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 1090.5645
Zero-point vibrational energy (Hartree): 0.147442
Internal energy at 0 K (Hartree): -401.958921
Internal energy at 298.15 K (Hartree): -401.950566
Enthalpy at 298.15 K (Hartree): -401.949622
Free energy at 298.15 K (Hartree): -401.99191
Heat capacity at 298.15 K (cal/mol K): 31.726
Atomization energy at 0 K (kcal/mol): -1807.61497558
Atomization energy at 298.15 K (kcal/mol): -1818.37047984
Atomization enthalpy at 298.15 K (kcal/mol): -1828.446391853
Atomization free energy at 298.15 K (kcal/mol): -1685.4383457711