Molecule SMILES: O=CCC1CCC1C#N
Rotational constants A, B, C (GHz): 2.69335, 1.0647, 0.84598
Dipole moment mu (Debye): 3.6059
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1346.587
Zero-point vibrational energy (Hartree): 0.146984
Internal energy at 0 K (Hartree): -401.962839
Internal energy at 298.15 K (Hartree): -401.953801
Enthalpy at 298.15 K (Hartree): -401.952857
Free energy at 298.15 K (Hartree): -401.998043
Heat capacity at 298.15 K (cal/mol K): 31.903
Atomization energy at 0 K (kcal/mol): -1810.073555842
Atomization energy at 298.15 K (kcal/mol): -1820.400471455
Atomization enthalpy at 298.15 K (kcal/mol): -1830.476383468
Atomization free energy at 298.15 K (kcal/mol): -1689.286858468