Molecule SMILES: OC12CC(C=C1)C2C#N
Rotational constants A, B, C (GHz): 2.53835, 1.65739, 1.38474
Dipole moment mu (Debye): 3.1088
Isotropic polarizability alpha (Bohr^3): 73.03
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 973.566
Zero-point vibrational energy (Hartree): 0.124896
Internal energy at 0 K (Hartree): -400.72669
Internal energy at 298.15 K (Hartree): -400.719268
Enthalpy at 298.15 K (Hartree): -400.718323
Free energy at 298.15 K (Hartree): -400.758294
Heat capacity at 298.15 K (cal/mol K): 29.576
Atomization energy at 0 K (kcal/mol): -1662.2305529151
Atomization energy at 298.15 K (kcal/mol): -1671.7944175841
Atomization enthalpy at 298.15 K (kcal/mol): -1680.683710078
Atomization free energy at 298.15 K (kcal/mol): -1552.5557849131