Molecule SMILES: CC1OC(C)C1(N)C#N
Rotational constants A, B, C (GHz): 1.93954, 1.54181, 1.17907
Dipole moment mu (Debye): 2.4013
Isotropic polarizability alpha (Bohr^3): 76.56
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.284
Electronic spatial extent r2 (Bohr^2): 1161.4429
Zero-point vibrational energy (Hartree): 0.157844
Internal energy at 0 K (Hartree): -419.206012
Internal energy at 298.15 K (Hartree): -419.196244
Enthalpy at 298.15 K (Hartree): -419.195299
Free energy at 298.15 K (Hartree): -419.240307
Heat capacity at 298.15 K (cal/mol K): 35.796
Atomization energy at 0 K (kcal/mol): -1813.7200106411
Atomization energy at 298.15 K (kcal/mol): -1824.476769919
Atomization enthalpy at 298.15 K (kcal/mol): -1835.145050428
Atomization free energy at 298.15 K (kcal/mol): -1685.369319781