Molecule SMILES: OC12CN(C1)CC=C2
Rotational constants A, B, C (GHz): 3.68431, 2.24094, 1.77225
Dipole moment mu (Debye): 2.0299
Isotropic polarizability alpha (Bohr^3): 68.23
HOMO energy (Hartree): -0.2111
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 780.2698
Zero-point vibrational energy (Hartree): 0.143779
Internal energy at 0 K (Hartree): -363.82751
Internal energy at 298.15 K (Hartree): -363.820952
Enthalpy at 298.15 K (Hartree): -363.820008
Free energy at 298.15 K (Hartree): -363.857571
Heat capacity at 298.15 K (cal/mol K): 27.183
Atomization energy at 0 K (kcal/mol): -1629.001441329
Atomization energy at 298.15 K (kcal/mol): -1639.995399009
Atomization enthalpy at 298.15 K (kcal/mol): -1649.478942526
Atomization free energy at 298.15 K (kcal/mol): -1514.1145835731