Molecule SMILES: CC(=O)C(C)(C)OC=N
Rotational constants A, B, C (GHz): 2.61636, 1.12548, 0.9561
Dipole moment mu (Debye): 2.2839
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1315.1716
Zero-point vibrational energy (Hartree): 0.166426
Internal energy at 0 K (Hartree): -440.308689
Internal energy at 298.15 K (Hartree): -440.297909
Enthalpy at 298.15 K (Hartree): -440.296964
Free energy at 298.15 K (Hartree): -440.345277
Heat capacity at 298.15 K (cal/mol K): 38.264
Atomization energy at 0 K (kcal/mol): -1890.0790708151
Atomization energy at 298.15 K (kcal/mol): -1901.089343729
Atomization enthalpy at 298.15 K (kcal/mol): -1912.350620243
Atomization free energy at 298.15 K (kcal/mol): -1756.5338604531