Molecule SMILES: OC1C2CCC12C#N
Rotational constants A, B, C (GHz): 3.50727, 1.75065, 1.45068
Dipole moment mu (Debye): 4.976
Isotropic polarizability alpha (Bohr^3): 66.77
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2839
Electronic spatial extent r2 (Bohr^2): 879.4402
Zero-point vibrational energy (Hartree): 0.119524
Internal energy at 0 K (Hartree): -362.64494
Internal energy at 298.15 K (Hartree): -362.637688
Enthalpy at 298.15 K (Hartree): -362.636744
Free energy at 298.15 K (Hartree): -362.676249
Heat capacity at 298.15 K (cal/mol K): 27.278
Atomization energy at 0 K (kcal/mol): -1514.7797431131
Atomization energy at 298.15 K (kcal/mol): -1523.561104059
Atomization enthalpy at 298.15 K (kcal/mol): -1531.858655566
Atomization free energy at 298.15 K (kcal/mol): -1414.0469783611