Molecule SMILES: COC1CC1C#N
Rotational constants A, B, C (GHz): 3.66164, 2.4522, 1.66666
Dipole moment mu (Debye): 4.2202
Isotropic polarizability alpha (Bohr^3): 58.79
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2912
Electronic spatial extent r2 (Bohr^2): 749.3643
Zero-point vibrational energy (Hartree): 0.112858
Internal energy at 0 K (Hartree): -324.563745
Internal energy at 298.15 K (Hartree): -324.556558
Enthalpy at 298.15 K (Hartree): -324.555614
Free energy at 298.15 K (Hartree): -324.59507
Heat capacity at 298.15 K (cal/mol K): 25.27
Atomization energy at 0 K (kcal/mol): -1367.677200806
Atomization energy at 298.15 K (kcal/mol): -1375.610169584
Atomization enthalpy at 298.15 K (kcal/mol): -1383.315352595
Atomization free energy at 298.15 K (kcal/mol): -1276.081594603