Molecule SMILES: O=C1C2CC1(C=C2)C#N
Rotational constants A, B, C (GHz): 2.79078, 1.60585, 1.32628
Dipole moment mu (Debye): 5.0104
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.2703
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 961.2969
Zero-point vibrational energy (Hartree): 0.101489
Internal energy at 0 K (Hartree): -399.547916
Internal energy at 298.15 K (Hartree): -399.540839
Enthalpy at 298.15 K (Hartree): -399.539895
Free energy at 298.15 K (Hartree): -399.579453
Heat capacity at 298.15 K (cal/mol K): 27.234
Atomization energy at 0 K (kcal/mol): -1550.3908788631
Atomization energy at 298.15 K (kcal/mol): -1558.394128649
Atomization enthalpy at 298.15 K (kcal/mol): -1566.098056642
Atomization free energy at 298.15 K (kcal/mol): -1454.04502953