Molecule SMILES: CC1CC1C1(CO1)C#N
Rotational constants A, B, C (GHz): 2.33079, 1.45163, 1.14722
Dipole moment mu (Debye): 3.7941
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.2839
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.287
Electronic spatial extent r2 (Bohr^2): 1137.7209
Zero-point vibrational energy (Hartree): 0.146477
Internal energy at 0 K (Hartree): -401.925733
Internal energy at 298.15 K (Hartree): -401.916861
Enthalpy at 298.15 K (Hartree): -401.915917
Free energy at 298.15 K (Hartree): -401.959509
Heat capacity at 298.15 K (cal/mol K): 32.829
Atomization energy at 0 K (kcal/mol): -1786.789206888
Atomization energy at 298.15 K (kcal/mol): -1797.2202889951
Atomization enthalpy at 298.15 K (kcal/mol): -1807.296201008
Atomization free energy at 298.15 K (kcal/mol): -1665.1064266621