Molecule SMILES: CC12C=CCC1C2C#N
Rotational constants A, B, C (GHz): 2.30847, 1.66819, 1.32779
Dipole moment mu (Debye): 4.2972
Isotropic polarizability alpha (Bohr^3): 81.25
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1045.2584
Zero-point vibrational energy (Hartree): 0.148405
Internal energy at 0 K (Hartree): -364.834263
Internal energy at 298.15 K (Hartree): -364.826181
Enthalpy at 298.15 K (Hartree): -364.825237
Free energy at 298.15 K (Hartree): -364.866626
Heat capacity at 298.15 K (cal/mol K): 31.215
Atomization energy at 0 K (kcal/mol): -1866.0668114211
Atomization energy at 298.15 K (kcal/mol): -1876.9942531471
Atomization enthalpy at 298.15 K (kcal/mol): -1887.07016516
Atomization free energy at 298.15 K (kcal/mol): -1743.7533846501