Molecule SMILES: O=CC1CC11CC2CN12
Rotational constants A, B, C (GHz): 3.28727, 1.15246, 1.06832
Dipole moment mu (Debye): 2.9853
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1179.9869
Zero-point vibrational energy (Hartree): 0.147039
Internal energy at 0 K (Hartree): -401.895313
Internal energy at 298.15 K (Hartree): -401.887372
Enthalpy at 298.15 K (Hartree): -401.886428
Free energy at 298.15 K (Hartree): -401.928054
Heat capacity at 298.15 K (cal/mol K): 30.464
Atomization energy at 0 K (kcal/mol): -1767.7003831081
Atomization energy at 298.15 K (kcal/mol): -1778.7156760941
Atomization enthalpy at 298.15 K (kcal/mol): -1788.791588107
Atomization free energy at 298.15 K (kcal/mol): -1645.3681310671