Molecule SMILES: CC12CC3OC1C23C#N
Rotational constants A, B, C (GHz): 2.46697, 1.66059, 1.27796
Dipole moment mu (Debye): 3.7967
Isotropic polarizability alpha (Bohr^3): 74.7
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1017.4668
Zero-point vibrational energy (Hartree): 0.12438
Internal energy at 0 K (Hartree): -400.701372
Internal energy at 298.15 K (Hartree): -400.693794
Enthalpy at 298.15 K (Hartree): -400.692849
Free energy at 298.15 K (Hartree): -400.733406
Heat capacity at 298.15 K (cal/mol K): 29.028
Atomization energy at 0 K (kcal/mol): -1646.3432800531
Atomization energy at 298.15 K (kcal/mol): -1655.8092533181
Atomization enthalpy at 298.15 K (kcal/mol): -1664.698545812
Atomization free energy at 298.15 K (kcal/mol): -1536.938340921