Molecule SMILES: O=CC1CCC(N1)C#N
Rotational constants A, B, C (GHz): 3.88473, 1.0437, 0.9715
Dipole moment mu (Debye): 3.8866
Isotropic polarizability alpha (Bohr^3): 72.33
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0437
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1217.5065
Zero-point vibrational energy (Hartree): 0.137102
Internal energy at 0 K (Hartree): -418.031561
Internal energy at 298.15 K (Hartree): -418.023215
Enthalpy at 298.15 K (Hartree): -418.022271
Free energy at 298.15 K (Hartree): -418.065477
Heat capacity at 298.15 K (cal/mol K): 30.195
Atomization energy at 0 K (kcal/mol): -1704.5930579961
Atomization energy at 298.15 K (kcal/mol): -1714.4650295841
Atomization enthalpy at 298.15 K (kcal/mol): -1723.947945592
Atomization free energy at 298.15 K (kcal/mol): -1589.3755029971