Molecule SMILES: OC12C3CC1(OC23)C#N
Rotational constants A, B, C (GHz): 2.76678, 1.59149, 1.3589
Dipole moment mu (Debye): 4.0598
Isotropic polarizability alpha (Bohr^3): 66.72
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 953.6807
Zero-point vibrational energy (Hartree): 0.100558
Internal energy at 0 K (Hartree): -436.615693
Internal energy at 298.15 K (Hartree): -436.608543
Enthalpy at 298.15 K (Hartree): -436.607599
Free energy at 298.15 K (Hartree): -436.647209
Heat capacity at 298.15 K (cal/mol K): 27.831
Atomization energy at 0 K (kcal/mol): -1456.2457035931
Atomization energy at 298.15 K (kcal/mol): -1464.2025177131
Atomization enthalpy at 298.15 K (kcal/mol): -1471.906445706
Atomization free energy at 298.15 K (kcal/mol): -1359.630652899