Molecule SMILES: CC1C2CC3C2C13C#N
Rotational constants A, B, C (GHz): 2.72106, 1.58533, 1.21773
Dipole moment mu (Debye): 4.5071
Isotropic polarizability alpha (Bohr^3): 80.94
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2894
Electronic spatial extent r2 (Bohr^2): 1057.2137
Zero-point vibrational energy (Hartree): 0.148893
Internal energy at 0 K (Hartree): -364.785113
Internal energy at 298.15 K (Hartree): -364.77746
Enthalpy at 298.15 K (Hartree): -364.776516
Free energy at 298.15 K (Hartree): -364.817083
Heat capacity at 298.15 K (cal/mol K): 30.085
Atomization energy at 0 K (kcal/mol): -1835.2247440711
Atomization energy at 298.15 K (kcal/mol): -1846.4213871581
Atomization enthalpy at 298.15 K (kcal/mol): -1856.497299171
Atomization free energy at 298.15 K (kcal/mol): -1712.6647062631