Molecule SMILES: CC(=N)OC(C)(C)C#N
Rotational constants A, B, C (GHz): 2.71142, 1.1318, 0.97433
Dipole moment mu (Debye): 3.9961
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.2785
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.29
Electronic spatial extent r2 (Bohr^2): 1295.4918
Zero-point vibrational energy (Hartree): 0.156076
Internal energy at 0 K (Hartree): -419.236341
Internal energy at 298.15 K (Hartree): -419.225973
Enthalpy at 298.15 K (Hartree): -419.225028
Free energy at 298.15 K (Hartree): -419.271554
Heat capacity at 298.15 K (cal/mol K): 37.282
Atomization energy at 0 K (kcal/mol): -1832.751731102
Atomization energy at 298.15 K (kcal/mol): -1843.13198498
Atomization enthalpy at 298.15 K (kcal/mol): -1853.800265489
Atomization free energy at 298.15 K (kcal/mol): -1704.977093504