Molecule SMILES: CC1C2(O)CCC12C#N
Rotational constants A, B, C (GHz): 2.1032, 1.42079, 1.29579
Dipole moment mu (Debye): 4.4882
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 1116.0847
Zero-point vibrational energy (Hartree): 0.146813
Internal energy at 0 K (Hartree): -401.939791
Internal energy at 298.15 K (Hartree): -401.930826
Enthalpy at 298.15 K (Hartree): -401.929882
Free energy at 298.15 K (Hartree): -401.973114
Heat capacity at 298.15 K (cal/mol K): 33.575
Atomization energy at 0 K (kcal/mol): -1795.6107284101
Atomization energy at 298.15 K (kcal/mol): -1805.9834521801
Atomization enthalpy at 298.15 K (kcal/mol): -1816.059364193
Atomization free energy at 298.15 K (kcal/mol): -1673.643686607