Molecule SMILES: CC12CC1(CC2)C#N
Rotational constants A, B, C (GHz): 3.12222, 1.85469, 1.49069
Dipole moment mu (Debye): 4.3886
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 907.5452
Zero-point vibrational energy (Hartree): 0.142669
Internal energy at 0 K (Hartree): -326.727051
Internal energy at 298.15 K (Hartree): -326.719423
Enthalpy at 298.15 K (Hartree): -326.718478
Free energy at 298.15 K (Hartree): -326.758713
Heat capacity at 298.15 K (cal/mol K): 28.921
Atomization energy at 0 K (kcal/mol): -1702.6383674611
Atomization energy at 298.15 K (kcal/mol): -1712.9615180201
Atomization enthalpy at 298.15 K (kcal/mol): -1722.444434028
Atomization free energy at 298.15 K (kcal/mol): -1589.0121752861