Molecule SMILES: CCC1CC1(C=O)C#N
Rotational constants A, B, C (GHz): 2.35899, 1.1789, 0.90693
Dipole moment mu (Debye): 3.0139
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2759
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1325.2661
Zero-point vibrational energy (Hartree): 0.145855
Internal energy at 0 K (Hartree): -401.968798
Internal energy at 298.15 K (Hartree): -401.959291
Enthalpy at 298.15 K (Hartree): -401.958347
Free energy at 298.15 K (Hartree): -402.003393
Heat capacity at 298.15 K (cal/mol K): 33.969
Atomization energy at 0 K (kcal/mol): -1813.8128819731
Atomization energy at 298.15 K (kcal/mol): -1823.8454958651
Atomization enthalpy at 298.15 K (kcal/mol): -1833.921407878
Atomization free energy at 298.15 K (kcal/mol): -1692.6440316181