Molecule SMILES: CC1C2CC1C2CC#N
Rotational constants A, B, C (GHz): 3.65718, 0.94409, 0.89306
Dipole moment mu (Debye): 4.1704
Isotropic polarizability alpha (Bohr^3): 84.19
HOMO energy (Hartree): -0.3046
LUMO energy (Hartree): 0.0391
HOMO-LUMO gap (Hartree): 0.3437
Electronic spatial extent r2 (Bohr^2): 1380.8999
Zero-point vibrational energy (Hartree): 0.171894
Internal energy at 0 K (Hartree): -365.977926
Internal energy at 298.15 K (Hartree): -365.96946
Enthalpy at 298.15 K (Hartree): -365.968515
Free energy at 298.15 K (Hartree): -366.011552
Heat capacity at 298.15 K (cal/mol K): 32.391
Atomization energy at 0 K (kcal/mol): -1955.8740169741
Atomization energy at 298.15 K (kcal/mol): -1968.3376007321
Atomization enthalpy at 298.15 K (kcal/mol): -1979.598877246
Atomization free energy at 298.15 K (kcal/mol): -1820.9821722981