Molecule SMILES: OC12CCC1C(C2)C#N
Rotational constants A, B, C (GHz): 3.10352, 1.20388, 1.03852
Dipole moment mu (Debye): 5.1585
Isotropic polarizability alpha (Bohr^3): 76.5
HOMO energy (Hartree): -0.2679
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2961
Electronic spatial extent r2 (Bohr^2): 1181.2388
Zero-point vibrational energy (Hartree): 0.14765
Internal energy at 0 K (Hartree): -401.937513
Internal energy at 298.15 K (Hartree): -401.929139
Enthalpy at 298.15 K (Hartree): -401.928195
Free energy at 298.15 K (Hartree): -401.97079
Heat capacity at 298.15 K (cal/mol K): 31.812
Atomization energy at 0 K (kcal/mol): -1794.1812629081
Atomization energy at 298.15 K (kcal/mol): -1804.9248444971
Atomization enthalpy at 298.15 K (kcal/mol): -1815.00075651
Atomization free energy at 298.15 K (kcal/mol): -1672.1853556911