Molecule SMILES: CC1CC2CC12C#N
Rotational constants A, B, C (GHz): 3.16263, 1.79246, 1.43442
Dipole moment mu (Debye): 4.3167
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2875
Electronic spatial extent r2 (Bohr^2): 926.2679
Zero-point vibrational energy (Hartree): 0.142985
Internal energy at 0 K (Hartree): -326.722509
Internal energy at 298.15 K (Hartree): -326.715004
Enthalpy at 298.15 K (Hartree): -326.71406
Free energy at 298.15 K (Hartree): -326.754085
Heat capacity at 298.15 K (cal/mol K): 28.578
Atomization energy at 0 K (kcal/mol): -1699.788221583
Atomization energy at 298.15 K (kcal/mol): -1710.1885557491
Atomization enthalpy at 298.15 K (kcal/mol): -1719.672099266
Atomization free energy at 298.15 K (kcal/mol): -1586.108063634