Molecule SMILES: CC1CC=CC11CN1
Rotational constants A, B, C (GHz): 2.84951, 2.26996, 1.45241
Dipole moment mu (Debye): 1.7576
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 910.153
Zero-point vibrational energy (Hartree): 0.166984
Internal energy at 0 K (Hartree): -327.915443
Internal energy at 298.15 K (Hartree): -327.908018
Enthalpy at 298.15 K (Hartree): -327.907074
Free energy at 298.15 K (Hartree): -327.946842
Heat capacity at 298.15 K (cal/mol K): 29.429
Atomization energy at 0 K (kcal/mol): -1820.513423075
Atomization energy at 298.15 K (kcal/mol): -1832.7410634491
Atomization enthalpy at 298.15 K (kcal/mol): -1843.410598976
Atomization free energy at 298.15 K (kcal/mol): -1693.3512342611