Molecule SMILES: CC1C2CC1C2C#N
Rotational constants A, B, C (GHz): 3.9469, 1.62023, 1.33857
Dipole moment mu (Debye): 4.1341
Isotropic polarizability alpha (Bohr^3): 73.37
HOMO energy (Hartree): -0.304
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.33
Electronic spatial extent r2 (Bohr^2): 947.5693
Zero-point vibrational energy (Hartree): 0.143586
Internal energy at 0 K (Hartree): -326.693383
Internal energy at 298.15 K (Hartree): -326.686285
Enthalpy at 298.15 K (Hartree): -326.685341
Free energy at 298.15 K (Hartree): -326.724548
Heat capacity at 298.15 K (cal/mol K): 27.448
Atomization energy at 0 K (kcal/mol): -1681.511394449
Atomization energy at 298.15 K (kcal/mol): -1692.1671247781
Atomization enthalpy at 298.15 K (kcal/mol): -1701.650668295
Atomization free energy at 298.15 K (kcal/mol): -1567.5733303011