Molecule SMILES: CC1C2OC(OC12)C#N
Rotational constants A, B, C (GHz): 4.41754, 1.15904, 1.14388
Dipole moment mu (Debye): 3.788
Isotropic polarizability alpha (Bohr^3): 68.51
HOMO energy (Hartree): -0.2722
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 1100.7172
Zero-point vibrational energy (Hartree): 0.123978
Internal energy at 0 K (Hartree): -437.865781
Internal energy at 298.15 K (Hartree): -437.857764
Enthalpy at 298.15 K (Hartree): -437.85682
Free energy at 298.15 K (Hartree): -437.89875
Heat capacity at 298.15 K (cal/mol K): 29.316
Atomization energy at 0 K (kcal/mol): -1612.8355544711
Atomization energy at 298.15 K (kcal/mol): -1622.025423776
Atomization enthalpy at 298.15 K (kcal/mol): -1630.9153437791
Atomization free energy at 298.15 K (kcal/mol): -1503.761312582