Molecule SMILES: CN1CC11C=CCC1=O
Rotational constants A, B, C (GHz): 2.6706, 1.54249, 1.14723
Dipole moment mu (Debye): 3.5669
Isotropic polarizability alpha (Bohr^3): 80.37
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2008
Electronic spatial extent r2 (Bohr^2): 1106.062
Zero-point vibrational energy (Hartree): 0.147112
Internal energy at 0 K (Hartree): -401.945955
Internal energy at 298.15 K (Hartree): -401.937732
Enthalpy at 298.15 K (Hartree): -401.936788
Free energy at 298.15 K (Hartree): -401.978734
Heat capacity at 298.15 K (cal/mol K): 31.402
Atomization energy at 0 K (kcal/mol): -1799.4786938861
Atomization energy at 298.15 K (kcal/mol): -1810.317029334
Atomization enthalpy at 298.15 K (kcal/mol): -1820.392941347
Atomization free energy at 298.15 K (kcal/mol): -1677.170287187