Molecule SMILES: C1CC12CN=COC2=O
Rotational constants A, B, C (GHz): 2.58891, 1.84988, 1.22736
Dipole moment mu (Debye): 2.2774
Isotropic polarizability alpha (Bohr^3): 69.45
HOMO energy (Hartree): -0.2735
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 992.316
Zero-point vibrational energy (Hartree): 0.125655
Internal energy at 0 K (Hartree): -437.91935
Internal energy at 298.15 K (Hartree): -437.91196
Enthalpy at 298.15 K (Hartree): -437.911016
Free energy at 298.15 K (Hartree): -437.951455
Heat capacity at 298.15 K (cal/mol K): 28.136
Atomization energy at 0 K (kcal/mol): -1646.450584092
Atomization energy at 298.15 K (kcal/mol): -1656.03390154
Atomization enthalpy at 298.15 K (kcal/mol): -1664.923821543
Atomization free energy at 298.15 K (kcal/mol): -1536.834174427