Molecule SMILES: CC1N2CC1(C2)C#N
Rotational constants A, B, C (GHz): 3.27558, 1.86521, 1.46578
Dipole moment mu (Debye): 2.4155
Isotropic polarizability alpha (Bohr^3): 69.91
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 887.9128
Zero-point vibrational energy (Hartree): 0.131761
Internal energy at 0 K (Hartree): -342.720576
Internal energy at 298.15 K (Hartree): -342.713444
Enthalpy at 298.15 K (Hartree): -342.7125
Free energy at 298.15 K (Hartree): -342.751908
Heat capacity at 298.15 K (cal/mol K): 27.04
Atomization energy at 0 K (kcal/mol): -1549.971075342
Atomization energy at 298.15 K (kcal/mol): -1559.716290112
Atomization enthalpy at 298.15 K (kcal/mol): -1568.606837624
Atomization free energy at 298.15 K (kcal/mol): -1442.515179164