Molecule SMILES: OC1C=C(C#N)C2CC12
Rotational constants A, B, C (GHz): 3.43345, 1.21132, 0.99705
Dipole moment mu (Debye): 4.044
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.0513
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 1159.9418
Zero-point vibrational energy (Hartree): 0.125328
Internal energy at 0 K (Hartree): -400.754644
Internal energy at 298.15 K (Hartree): -400.746848
Enthalpy at 298.15 K (Hartree): -400.745903
Free energy at 298.15 K (Hartree): -400.787031
Heat capacity at 298.15 K (cal/mol K): 29.705
Atomization energy at 0 K (kcal/mol): -1679.771939501
Atomization energy at 298.15 K (kcal/mol): -1689.101115804
Atomization enthalpy at 298.15 K (kcal/mol): -1697.990408298
Atomization free energy at 298.15 K (kcal/mol): -1570.588511046