Molecule SMILES: CC(C)(CO)OCC#N
Rotational constants A, B, C (GHz): 3.21867, 0.90923, 0.8541
Dipole moment mu (Debye): 3.7919
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.2788
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2961
Electronic spatial extent r2 (Bohr^2): 1417.5523
Zero-point vibrational energy (Hartree): 0.167312
Internal energy at 0 K (Hartree): -440.283949
Internal energy at 298.15 K (Hartree): -440.273179
Enthalpy at 298.15 K (Hartree): -440.272234
Free energy at 298.15 K (Hartree): -440.320024
Heat capacity at 298.15 K (cal/mol K): 38.441
Atomization energy at 0 K (kcal/mol): -1874.5544981551
Atomization energy at 298.15 K (kcal/mol): -1885.5710461591
Atomization enthalpy at 298.15 K (kcal/mol): -1896.8323226731
Atomization free energy at 298.15 K (kcal/mol): -1740.687375676