Molecule SMILES: CC(C)C1CN=C(C)O1
Rotational constants A, B, C (GHz): 3.21224, 1.0801, 0.85959
Dipole moment mu (Debye): 1.4539
Isotropic polarizability alpha (Bohr^3): 83.41
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1421.6662
Zero-point vibrational energy (Hartree): 0.193409
Internal energy at 0 K (Hartree): -404.390217
Internal energy at 298.15 K (Hartree): -404.380304
Enthalpy at 298.15 K (Hartree): -404.37936
Free energy at 298.15 K (Hartree): -404.425342
Heat capacity at 298.15 K (cal/mol K): 36.317
Atomization energy at 0 K (kcal/mol): -2077.571857416
Atomization energy at 298.15 K (kcal/mol): -2090.9039136301
Atomization enthalpy at 298.15 K (kcal/mol): -2103.351809663
Atomization free energy at 298.15 K (kcal/mol): -1929.9936632871