Molecule SMILES: CC12CN1CC=C2CO
Rotational constants A, B, C (GHz): 2.65004, 1.36774, 1.03926
Dipole moment mu (Debye): 2.3278
Isotropic polarizability alpha (Bohr^3): 80.94
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 1205.5352
Zero-point vibrational energy (Hartree): 0.170483
Internal energy at 0 K (Hartree): -403.127208
Internal energy at 298.15 K (Hartree): -403.118242
Enthalpy at 298.15 K (Hartree): -403.117298
Free energy at 298.15 K (Hartree): -403.160676
Heat capacity at 298.15 K (cal/mol K): 34.025
Atomization energy at 0 K (kcal/mol): -1912.873962749
Atomization energy at 298.15 K (kcal/mol): -1925.0231644981
Atomization enthalpy at 298.15 K (kcal/mol): -1936.285068521
Atomization free energy at 298.15 K (kcal/mol): -1777.6269479791