Molecule SMILES: CC1C2OC2C1(N)C#N
Rotational constants A, B, C (GHz): 2.50791, 1.44816, 1.30575
Dipole moment mu (Debye): 1.5688
Isotropic polarizability alpha (Bohr^3): 72.5
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2836
Electronic spatial extent r2 (Bohr^2): 1052.502
Zero-point vibrational energy (Hartree): 0.134965
Internal energy at 0 K (Hartree): -417.971055
Internal energy at 298.15 K (Hartree): -417.962272
Enthalpy at 298.15 K (Hartree): -417.961328
Free energy at 298.15 K (Hartree): -418.004228
Heat capacity at 298.15 K (cal/mol K): 32.663
Atomization energy at 0 K (kcal/mol): -1666.624998442
Atomization energy at 298.15 K (kcal/mol): -1676.222748597
Atomization enthalpy at 298.15 K (kcal/mol): -1685.705664605
Atomization free energy at 298.15 K (kcal/mol): -1550.941204256