Molecule SMILES: CC1=C(CC2CC12)C#N
Rotational constants A, B, C (GHz): 2.87638, 1.38965, 1.02555
Dipole moment mu (Debye): 4.792
Isotropic polarizability alpha (Bohr^3): 85.53
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1167.6074
Zero-point vibrational energy (Hartree): 0.148761
Internal energy at 0 K (Hartree): -364.844812
Internal energy at 298.15 K (Hartree): -364.83666
Enthalpy at 298.15 K (Hartree): -364.835716
Free energy at 298.15 K (Hartree): -364.877428
Heat capacity at 298.15 K (cal/mol K): 31.124
Atomization energy at 0 K (kcal/mol): -1872.6864038621
Atomization energy at 298.15 K (kcal/mol): -1883.5699199581
Atomization enthalpy at 298.15 K (kcal/mol): -1893.645831971
Atomization free energy at 298.15 K (kcal/mol): -1750.5317368681