Molecule SMILES: O=CCC1CC(N1)C#N
Rotational constants A, B, C (GHz): 4.33927, 0.8546, 0.75729
Dipole moment mu (Debye): 5.5688
Isotropic polarizability alpha (Bohr^3): 74.42
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0478
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 1441.0875
Zero-point vibrational energy (Hartree): 0.135663
Internal energy at 0 K (Hartree): -418.001968
Internal energy at 298.15 K (Hartree): -417.993124
Enthalpy at 298.15 K (Hartree): -417.99218
Free energy at 298.15 K (Hartree): -418.036626
Heat capacity at 298.15 K (cal/mol K): 31.167
Atomization energy at 0 K (kcal/mol): -1686.023184159
Atomization energy at 298.15 K (kcal/mol): -1695.5826562651
Atomization enthalpy at 298.15 K (kcal/mol): -1705.065572273
Atomization free energy at 298.15 K (kcal/mol): -1571.271240838