Molecule SMILES: OC1CCC(C=C1)C#N
Rotational constants A, B, C (GHz): 4.36793, 0.96359, 0.8356
Dipole moment mu (Debye): 3.568
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.2703
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1338.1681
Zero-point vibrational energy (Hartree): 0.148913
Internal energy at 0 K (Hartree): -401.975429
Internal energy at 298.15 K (Hartree): -401.966997
Enthalpy at 298.15 K (Hartree): -401.966053
Free energy at 298.15 K (Hartree): -402.008642
Heat capacity at 298.15 K (cal/mol K): 31.865
Atomization energy at 0 K (kcal/mol): -1817.9738941521
Atomization energy at 298.15 K (kcal/mol): -1828.681080219
Atomization enthalpy at 298.15 K (kcal/mol): -1838.756992232
Atomization free energy at 298.15 K (kcal/mol): -1695.9378263591