Molecule SMILES: OC1CC11C=CC2CN12
Rotational constants A, B, C (GHz): 3.29978, 1.37901, 1.26938
Dipole moment mu (Debye): 0.7864
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.2076
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1053.2076
Zero-point vibrational energy (Hartree): 0.148072
Internal energy at 0 K (Hartree): -401.902869
Internal energy at 298.15 K (Hartree): -401.89527
Enthalpy at 298.15 K (Hartree): -401.894326
Free energy at 298.15 K (Hartree): -401.934616
Heat capacity at 298.15 K (cal/mol K): 30.667
Atomization energy at 0 K (kcal/mol): -1772.4418411121
Atomization energy at 298.15 K (kcal/mol): -1783.671742176
Atomization enthalpy at 298.15 K (kcal/mol): -1793.747654189
Atomization free energy at 298.15 K (kcal/mol): -1649.4858451251