Molecule SMILES: CC1CC2(CC1C2)C#N
Rotational constants A, B, C (GHz): 3.58228, 1.18426, 1.08072
Dipole moment mu (Debye): 4.4253
Isotropic polarizability alpha (Bohr^3): 83.62
HOMO energy (Hartree): -0.3005
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.3299
Electronic spatial extent r2 (Bohr^2): 1187.4599
Zero-point vibrational energy (Hartree): 0.173288
Internal energy at 0 K (Hartree): -366.030348
Internal energy at 298.15 K (Hartree): -366.02241
Enthalpy at 298.15 K (Hartree): -366.021466
Free energy at 298.15 K (Hartree): -366.062513
Heat capacity at 298.15 K (cal/mol K): 31.697
Atomization energy at 0 K (kcal/mol): -1988.7692937721
Atomization energy at 298.15 K (kcal/mol): -2001.5642022821
Atomization enthalpy at 298.15 K (kcal/mol): -2012.826106305
Atomization free energy at 298.15 K (kcal/mol): -1852.9606584471