Molecule SMILES: OC1CC1C1(CN1)C#C
Rotational constants A, B, C (GHz): 2.44149, 1.36382, 1.15656
Dipole moment mu (Debye): 1.8697
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 1140.7383
Zero-point vibrational energy (Hartree): 0.146027
Internal energy at 0 K (Hartree): -401.858888
Internal energy at 298.15 K (Hartree): -401.849943
Enthalpy at 298.15 K (Hartree): -401.848999
Free energy at 298.15 K (Hartree): -401.892721
Heat capacity at 298.15 K (cal/mol K): 34.268
Atomization energy at 0 K (kcal/mol): -1744.843367783
Atomization energy at 298.15 K (kcal/mol): -1755.2286417331
Atomization enthalpy at 298.15 K (kcal/mol): -1765.304553746
Atomization free energy at 298.15 K (kcal/mol): -1623.19635557