Molecule SMILES: CC1C2OC2(C)C1C#N
Rotational constants A, B, C (GHz): 2.14166, 1.7214, 1.16125
Dipole moment mu (Debye): 5.0354
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2679
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2919
Electronic spatial extent r2 (Bohr^2): 1108.392
Zero-point vibrational energy (Hartree): 0.146106
Internal energy at 0 K (Hartree): -401.937808
Internal energy at 298.15 K (Hartree): -401.928904
Enthalpy at 298.15 K (Hartree): -401.92796
Free energy at 298.15 K (Hartree): -401.971244
Heat capacity at 298.15 K (cal/mol K): 32.948
Atomization energy at 0 K (kcal/mol): -1794.3663780631
Atomization energy at 298.15 K (kcal/mol): -1804.777379882
Atomization enthalpy at 298.15 K (kcal/mol): -1814.853291895
Atomization free energy at 298.15 K (kcal/mol): -1672.470244777