Molecule SMILES: CCn1ccc(c1)C#N
Rotational constants A, B, C (GHz): 4.61451, 0.90275, 0.80626
Dipole moment mu (Debye): 6.8992
Isotropic polarizability alpha (Bohr^3): 83.73
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 1415.202
Zero-point vibrational energy (Hartree): 0.137665
Internal energy at 0 K (Hartree): -380.932929
Internal energy at 298.15 K (Hartree): -380.924505
Enthalpy at 298.15 K (Hartree): -380.923561
Free energy at 298.15 K (Hartree): -380.966722
Heat capacity at 298.15 K (cal/mol K): 30.832
Atomization energy at 0 K (kcal/mol): -1779.376443071
Atomization energy at 298.15 K (kcal/mol): -1789.2000964661
Atomization enthalpy at 298.15 K (kcal/mol): -1798.683012474
Atomization free energy at 298.15 K (kcal/mol): -1664.337728137